6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C16H13Cl2NO3S — CID 10571169

IUPAC6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3c(Cl)ccc(Cl)c3NC(=O)C2O)cc1
InChIInChI=1S/C16H13Cl2NO3S/c1-22-9-4-2-8(3-5-9)14-13(20)16(21)19-12-10(17)6-7-11(18)15(12)23-14/h2-7,13-14,20H,1H3,(H,19,21)
InChIKeyBWKKUVHNEHUXBY-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.15
Rot. Bonds2

About 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 10571169) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID10571169
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3c(Cl)ccc(Cl)c3NC(=O)C2O)cc1
InChIInChI=1S/C16H13Cl2NO3S/c1-22-9-4-2-8(3-5-9)14-13(20)16(21)19-12-10(17)6-7-11(18)15(12)23-14/h2-7,13-14,20H,1H3,(H,19,21)
InChIKeyBWKKUVHNEHUXBY-UHFFFAOYSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351
(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
(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
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 15687431
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 51057199
5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 18961071
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273

Frequently Asked Questions

What is the IUPAC name of 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 10571169) is 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is COc1ccc(C2Sc3c(Cl)ccc(Cl)c3NC(=O)C2O)cc1.
What is the InChIKey of 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is BWKKUVHNEHUXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c1-22-9-4-2-8(3-5-9)14-13(20)16(21)19-12-10(17)6-7-11(18)15(12)23-14/h2-7,13-14,20H,1H3,(H,19,21).
What are the key properties of 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 370.26 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).