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

C22H18N2O4S — CID 57383425

IUPACN-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-28-16-9-6-14(7-10-16)13-23-21(25)15-8-11-20-18(12-15)24-22(26)17-4-2-3-5-19(17)29(20)27/h2-12H,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyHRPFQYYKTVOIMZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.36
Rot. Bonds4

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

N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383425) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383425
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-28-16-9-6-14(7-10-16)13-23-21(25)15-8-11-20-18(12-15)24-22(26)17-4-2-3-5-19(17)29(20)27/h2-12H,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyHRPFQYYKTVOIMZ-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383425) is N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HRPFQYYKTVOIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-28-16-9-6-14(7-10-16)13-23-21(25)15-8-11-20-18(12-15)24-22(26)17-4-2-3-5-19(17)29(20)27/h2-12H,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).