3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C21H19ClN2O2S2 — CID 45184930

IUPAC3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1SC(c1ccc(C)s1)C2
InChIInChI=1S/C21H19ClN2O2S2/c1-11-8-16(25)20(21(26)23-3)15-10-19(17-7-4-12(2)27-17)28-18-9-13(22)5-6-14(18)24(11)15/h4-9,19H,10H2,1-3H3,(H,23,26)
InChIKeyJMCZZIGEGWBUTE-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.92
Rot. Bonds2

About 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45184930) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID45184930
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1SC(c1ccc(C)s1)C2
InChIInChI=1S/C21H19ClN2O2S2/c1-11-8-16(25)20(21(26)23-3)15-10-19(17-7-4-12(2)27-17)28-18-9-13(22)5-6-14(18)24(11)15/h4-9,19H,10H2,1-3H3,(H,23,26)
InChIKeyJMCZZIGEGWBUTE-UHFFFAOYSA-N
XLogP4.92
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45184930) is 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1SC(c1ccc(C)s1)C2.
What is the InChIKey of 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is JMCZZIGEGWBUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-11-8-16(25)20(21(26)23-3)15-10-19(17-7-4-12(2)27-17)28-18-9-13(22)5-6-14(18)24(11)15/h4-9,19H,10H2,1-3H3,(H,23,26).
What are the key properties of 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45184930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).