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

C16H12NO2S- — CID 6935798

IUPAC(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
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)/p-1/t15-/m0/s1
InChIKeyBUHNCRFGISFTRP-HNNXBMFYSA-M
MW282.34 g/mol
LogP2.42
Rot. Bonds2

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

(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (PubChem CID 6935798) has the molecular formula C16H12NO2S- and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Name(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
PubChem CID6935798
Molecular FormulaC16H12NO2S-
Molecular Weight282.34 g/mol
Exact Mass282.06
IUPAC Name(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
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)/p-1/t15-/m0/s1
InChIKeyBUHNCRFGISFTRP-HNNXBMFYSA-M
XLogP2.42
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
3-Phenyl-2h-1,4-benzothiazin-2-one
CID 12478396
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
CID 139197557
(R*)-3-Ethoxycarbonyl-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197559

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (CID 6935798) is (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is O=C([O-])[C@@H]1CC(c2ccccc2)=Nc2ccccc2S1.
What is the InChIKey of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The InChIKey is BUHNCRFGISFTRP-HNNXBMFYSA-M. 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)/p-1/t15-/m0/s1.
What are the key properties of (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 6935798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).