5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H21ClN2O3S — CID 4107384

IUPAC5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C24H21ClN2O3S/c1-15(2)26-23(28)17-10-11-22-20(13-17)27(14-16-6-5-7-18(25)12-16)24(29)19-8-3-4-9-21(19)31(22)30/h3-13,15H,14H2,1-2H3,(H,26,28)
InChIKeyKYHBQORPPRZGFY-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.81
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4107384) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4107384
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C24H21ClN2O3S/c1-15(2)26-23(28)17-10-11-22-20(13-17)27(14-16-6-5-7-18(25)12-16)24(29)19-8-3-4-9-21(19)31(22)30/h3-13,15H,14H2,1-2H3,(H,26,28)
InChIKeyKYHBQORPPRZGFY-UHFFFAOYSA-N
XLogP4.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4107384) is 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KYHBQORPPRZGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-15(2)26-23(28)17-10-11-22-20(13-17)27(14-16-6-5-7-18(25)12-16)24(29)19-8-3-4-9-21(19)31(22)30/h3-13,15H,14H2,1-2H3,(H,26,28).
What are the key properties of 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4107384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).