(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C17H14ClNO2S — CID 15785369

IUPAC(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1ccc2c(c1)S[C@H](C(=O)O)CC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C17H14ClNO2S/c1-10-2-7-13-15(8-10)22-16(17(20)21)9-14(19-13)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyCBFYHQMVMUCVDC-INIZCTEOSA-N
MW331.82 g/mol
LogP4.72
Rot. Bonds2

About (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 15785369) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID15785369
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1ccc2c(c1)S[C@H](C(=O)O)CC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C17H14ClNO2S/c1-10-2-7-13-15(8-10)22-16(17(20)21)9-14(19-13)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyCBFYHQMVMUCVDC-INIZCTEOSA-N
XLogP4.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-Chloro-phenyl)-2,3-dihydro-benzo[b][1,4]thiazepin-4-yl]-4-hydroxy-6-methyl-pyran-2-one
CID 135400389
4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
4-(4-Fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026693
8-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026694
6-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446049
8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
8-Fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 393916
(R*)-3-Ethoxycarbonyl-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197561
4-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737159
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7109741
(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7109743
4-(4-Fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 15260013

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 15785369) is (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is Cc1ccc2c(c1)S[C@H](C(=O)O)CC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is CBFYHQMVMUCVDC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-2-7-13-15(8-10)22-16(17(20)21)9-14(19-13)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 331.82 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 15785369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).