N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C23H20N2O4S — CID 57383437

IUPACN-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3=O)cc1
InChIInChI=1S/C23H20N2O4S/c1-25-19-13-16(22(26)24-14-15-7-10-17(29-2)11-8-15)9-12-21(19)30(28)20-6-4-3-5-18(20)23(25)27/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyVHTCFWQCHOZBLA-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.38
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383437) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383437
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3=O)cc1
InChIInChI=1S/C23H20N2O4S/c1-25-19-13-16(22(26)24-14-15-7-10-17(29-2)11-8-15)9-12-21(19)30(28)20-6-4-3-5-18(20)23(25)27/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyVHTCFWQCHOZBLA-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

RP-64477
CID 9870538
N-hydroxy-6-(3-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848284
N-hydroxy-6-(3-methoxy-6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849154
10-benzyl-N-(4-methoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007752
10-ethyl-N~8~-(4-methoxybenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007814
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide
CID 16031471
N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 20861039
4-(4-Methanesulfonyl-phenyl)-3-(4-methoxy-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293966
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383403
N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383404
5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383409
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide
CID 57383419

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383437) is N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VHTCFWQCHOZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-25-19-13-16(22(26)24-14-15-7-10-17(29-2)11-8-15)9-12-21(19)30(28)20-6-4-3-5-18(20)23(25)27/h3-13H,14H2,1-2H3,(H,24,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).