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

C22H18N2O4S — CID 57383404

IUPACN-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-24-18-13-14(21(25)23-15-8-10-16(28-2)11-9-15)7-12-20(18)29(27)19-6-4-3-5-17(19)22(24)26/h3-13H,1-2H3,(H,23,25)
InChIKeyOVSYCGRHGBIWAK-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.70
Rot. Bonds3

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

N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383404) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383404
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-24-18-13-14(21(25)23-15-8-10-16(28-2)11-9-15)7-12-20(18)29(27)19-6-4-3-5-17(19)22(24)26/h3-13H,1-2H3,(H,23,25)
InChIKeyOVSYCGRHGBIWAK-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383404) is N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OVSYCGRHGBIWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-24-18-13-14(21(25)23-15-8-10-16(28-2)11-9-15)7-12-20(18)29(27)19-6-4-3-5-17(19)22(24)26/h3-13H,1-2H3,(H,23,25).
What are the key properties of N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).