(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C16H13NO2S — CID 745309

IUPAC(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C16H13NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-9,15H,10H2,(H,18,19)/t15-/m0/s1
InChIKeyBUHNCRFGISFTRP-HNNXBMFYSA-N
MW283.35 g/mol
LogP3.76
Rot. Bonds2

About (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 745309) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID745309
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C16H13NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-9,15H,10H2,(H,18,19)/t15-/m0/s1
InChIKeyBUHNCRFGISFTRP-HNNXBMFYSA-N
XLogP3.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-Fluoro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446051
Ethyl 3-[2-(3-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-oxopropanoate
CID 358408
4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-2H-pyran-2-one
CID 135400380
2H-1,4-Benzothiazine-2-carboxylic acid, 2-methyl-3-phenyl-, ethyl ester
CID 354061
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
4-Methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid
CID 54061464
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
CID 139197557
Ethyl 3-phenyl-2h-benzo[b][1,4]thiazine-2-carboxylate
CID 164888413

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 745309) is (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is O=C(O)[C@@H]1CC(c2ccccc2)=Nc2ccccc2S1.
What is the InChIKey of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is BUHNCRFGISFTRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-9,15H,10H2,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 745309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).