Temocapril hydrochloride

C23H29ClN2O5S2CAS 110221-44-8513.06 g/mol

Open in Covalent MOL file
OOHNSSNOOHOHCl
AmideCarboxylic acidEsterLactamSecondary amineSulfide

Properties

Molecular formula
C23H29ClN2O5S2
Molar mass
513.06 g/mol
Exact mass
512.1206 Da
Melting point
187 °C (decomposes)
logP
3.39Crippen estimate
Polar surface area
95.9 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
10
Stereocentres
S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
110221-44-8
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O.Cl
InChIKey
XDDQNOKKZKHBIX-ASBZXGSUSA-N
InChI
InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1

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Names and synonyms

5 names
  • 1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, hydrochloride (1:1), (2S,6R)-
  • 1,4-Thiazepine-4(5H)-acetic acid, 6-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, [2S-[2α,6β(R*)]]-
  • 1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, (2S,6R)-
  • CS 622
  • Acecol

Work with Temocapril hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Temocapril111902-57-9Free base

Similar compounds

Benazepril hydrochloride86541-74-459 % similar Benazepril86541-75-555 % similar Delapril hydrochloride83435-67-054 % similar Imidapril hydrochloride89396-94-146 % similar Quinapril hydrochloride82586-55-845 % similar N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-245 % similar Cilazapril88768-40-545 % similar Cilazapril monohydrate92077-78-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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