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

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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).