N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide

C20H22N2O4S — CID 139754365

IUPACN-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCNC(C)=O)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(23)21-11-12-22-16-5-3-4-6-17(16)27-19(18(24)20(22)25)14-7-9-15(26-2)10-8-14/h3-10,18-19,24H,11-12H2,1-2H3,(H,21,23)/t18-,19+/m1/s1
InChIKeyNKEWRSFXVUZIFX-MOPGFXCFSA-N
MW386.47 g/mol
LogP2.37
Rot. Bonds5

About N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide

N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide (PubChem CID 139754365) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
PubChem CID139754365
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCNC(C)=O)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(23)21-11-12-22-16-5-3-4-6-17(16)27-19(18(24)20(22)25)14-7-9-15(26-2)10-8-14/h3-10,18-19,24H,11-12H2,1-2H3,(H,21,23)/t18-,19+/m1/s1
InChIKeyNKEWRSFXVUZIFX-MOPGFXCFSA-N
XLogP2.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 51057199
[(3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70051343
(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139754382
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
CID 139738751
3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 23318082
methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate
CID 11697651
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 18637839
(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155
(2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67937207
(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 57075685

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide (CID 139754365) is N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide is COc1ccc([C@@H]2Sc3ccccc3N(CCNC(C)=O)C(=O)[C@@H]2O)cc1.
What is the InChIKey of N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide?
The InChIKey is NKEWRSFXVUZIFX-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(23)21-11-12-22-16-5-3-4-6-17(16)27-19(18(24)20(22)25)14-7-9-15(26-2)10-8-14/h3-10,18-19,24H,11-12H2,1-2H3,(H,21,23)/t18-,19+/m1/s1.
What are the key properties of N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide?
N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide has a molecular weight of 386.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide is sourced from PubChem (CID 139754365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).