[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid

C17H16N2O4S — CID 57107032

IUPAC[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
SMILESCOc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2NC(=O)O)cc1
InChIInChI=1S/C17H16N2O4S/c1-23-11-8-6-10(7-9-11)15-14(19-17(21)22)16(20)18-12-4-2-3-5-13(12)24-15/h2-9,14-15,19H,1H3,(H,18,20)(H,21,22)/t14-,15-/m1/s1
InChIKeyPVUIANIFNTVVPS-HUUCEWRRSA-N
MW344.39 g/mol
LogP3.12
Rot. Bonds3

About [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid

[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid (PubChem CID 57107032) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
PubChem CID57107032
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
SMILESCOc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2NC(=O)O)cc1
InChIInChI=1S/C17H16N2O4S/c1-23-11-8-6-10(7-9-11)15-14(19-17(21)22)16(20)18-12-4-2-3-5-13(12)24-15/h2-9,14-15,19H,1H3,(H,18,20)(H,21,22)/t14-,15-/m1/s1
InChIKeyPVUIANIFNTVVPS-HUUCEWRRSA-N
XLogP3.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate
CID 19022662
benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 14648631
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
CID 18606605
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10543362
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol
CID 78076222
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 15687431
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351
3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 12878963

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid?
The IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid (CID 57107032) is [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid is COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2NC(=O)O)cc1.
What is the InChIKey of [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid?
The InChIKey is PVUIANIFNTVVPS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-23-11-8-6-10(7-9-11)15-14(19-17(21)22)16(20)18-12-4-2-3-5-13(12)24-15/h2-9,14-15,19H,1H3,(H,18,20)(H,21,22)/t14-,15-/m1/s1.
What are the key properties of [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid?
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid has a molecular weight of 344.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid is sourced from PubChem (CID 57107032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).