(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid

C20H16ClNO3S2 — CID 125170578

IUPAC(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
SMILESCc1ccsc1[C@@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2ccc(Cl)cc2S1
InChIInChI=1S/C20H16ClNO3S2/c1-10-5-6-26-19(10)17-9-14-18(20(24)25)15(23)7-11(2)22(14)13-4-3-12(21)8-16(13)27-17/h3-8,17H,9H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyPCTQYTPBDSNAFP-KRWDZBQOSA-N
MW417.94 g/mol
LogP5.26
Rot. Bonds2

About (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid

(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid (PubChem CID 125170578) has the molecular formula C20H16ClNO3S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
PubChem CID125170578
Molecular FormulaC20H16ClNO3S2
Molecular Weight417.94 g/mol
Exact Mass417.03
IUPAC Name(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
SMILESCc1ccsc1[C@@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2ccc(Cl)cc2S1
InChIInChI=1S/C20H16ClNO3S2/c1-10-5-6-26-19(10)17-9-14-18(20(24)25)15(23)7-11(2)22(14)13-4-3-12(21)8-16(13)27-17/h3-8,17H,9H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyPCTQYTPBDSNAFP-KRWDZBQOSA-N
XLogP5.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The IUPAC name of (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid (CID 125170578) is (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid.
What is the SMILES notation for (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The canonical SMILES for (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid is Cc1ccsc1[C@@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2ccc(Cl)cc2S1.
What is the InChIKey of (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The InChIKey is PCTQYTPBDSNAFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16ClNO3S2/c1-10-5-6-26-19(10)17-9-14-18(20(24)25)15(23)7-11(2)22(14)13-4-3-12(21)8-16(13)27-17/h3-8,17H,9H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid has a molecular weight of 417.94 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid is sourced from PubChem (CID 125170578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).