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Molecule
Ilaprazole
CAS: 172152-36-2 · C19H18N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 172152-36-2
- Molecular Formula
- C19H18N4O2S
- Molecular Mass
- 366.45 g/mol
Identifiers
CAS Registry Number
172152-36-2
SMILES
COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChI Key
HRRXCXABAPSOCP-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)
Names and Synonyms
- Ilaprazole Synonym
- 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)- Synonym
- 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- Synonym
- 2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole Synonym
- IY 81149 Synonym
- Ilaprazole Synonym
- RS-ilaprazole Synonym
- 2-[(4-Methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.45 g/mol | CAS Common Chemistry |
| 366.4460000000001 g/mol | RDKit | |
| 366.446 g/mol | RDKit | |
| 367.447 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=NC=2C=CC(=CC2N1)N3C=CC=C3)CC4=NC=CC(OC)=C4C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=HRRXCXABAPSOCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ilaprazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 72.8 Ų | RDKit |
| LogP | 3.373420000000001 | RDKit |
| 3.3734 | RDKit | |
| Molar Refractivity | 101.05910000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| Exact Mass | 366.115046816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 366.45 g/mol. Edit any field — others recompute live.
