5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C27H20ClN3O3S — CID 20860871

IUPAC5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C27H20ClN3O3S/c28-21-10-7-18(8-11-21)17-31-23-14-20(26(32)30-16-19-4-3-13-29-15-19)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1-15H,16-17H2,(H,30,32)
InChIKeyQWLFIWWQYSEXFJ-UHFFFAOYSA-N
MW502.00 g/mol
LogP4.99
Rot. Bonds5

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

5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860871) has the molecular formula C27H20ClN3O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20860871
Molecular FormulaC27H20ClN3O3S
Molecular Weight502.00 g/mol
Exact Mass501.09
IUPAC Name5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C27H20ClN3O3S/c28-21-10-7-18(8-11-21)17-31-23-14-20(26(32)30-16-19-4-3-13-29-15-19)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1-15H,16-17H2,(H,30,32)
InChIKeyQWLFIWWQYSEXFJ-UHFFFAOYSA-N
XLogP4.99
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860871) is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QWLFIWWQYSEXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3S/c28-21-10-7-18(8-11-21)17-31-23-14-20(26(32)30-16-19-4-3-13-29-15-19)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1-15H,16-17H2,(H,30,32).
What are the key properties of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).