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Molecule
4-Chloro-5-Methylthieno[2,3-D]Pyrimidine
CAS: 43088-67-1 · C7H5ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43088-67-1
- Molecular Formula
- C7H5ClN2S
- Molecular Mass
- 184.65 g/mol
Identifiers
CAS Registry Number
43088-67-1
SMILES
Cc1csc2ncnc(Cl)c12
InChI Key
UAIXPCWTEUFSNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2S/c1-4-2-11-7-5(4)6(8)9-3-10-7/h2-3H,1H3
Names and Synonyms
- 4-Chloro-5-Methylthieno[2,3-D]Pyrimidine Synonym
- Thieno[2,3-d]pyrimidine, 4-chloro-5-methyl- Synonym
- 4-Chloro-5-methylthieno[2,3-d]pyrimidine Synonym
- NSC 153315 Synonym
- 5-Methyl-4-chlorothieno[2,3-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.65 g/mol | CAS Common Chemistry |
| 184.651 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=NC=2SC=C(C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2S/c1-4-2-11-7-5(4)6(8)9-3-10-7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAIXPCWTEUFSNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | 4-Chloro-5-methylthieno[2,3-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.6531200000000004 | RDKit |
| 2.6531 | RDKit | |
| Molar Refractivity | 47.162000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 183.98619684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 184.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2S.
