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

C26H19ClN2O3S2 — CID 20860894

IUPAC5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C26H19ClN2O3S2/c27-19-10-7-17(8-11-19)16-29-22-14-18(25(30)28-15-20-4-3-13-33-20)9-12-24(22)34(32)23-6-2-1-5-21(23)26(29)31/h1-14H,15-16H2,(H,28,30)
InChIKeyAJAPUWSJUXWZJN-UHFFFAOYSA-N
MW507.04 g/mol
LogP5.66
Rot. Bonds5

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

5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860894) has the molecular formula C26H19ClN2O3S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20860894
Molecular FormulaC26H19ClN2O3S2
Molecular Weight507.04 g/mol
Exact Mass506.05
IUPAC Name5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C26H19ClN2O3S2/c27-19-10-7-17(8-11-19)16-29-22-14-18(25(30)28-15-20-4-3-13-33-20)9-12-24(22)34(32)23-6-2-1-5-21(23)26(29)31/h1-14H,15-16H2,(H,28,30)
InChIKeyAJAPUWSJUXWZJN-UHFFFAOYSA-N
XLogP5.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 55.66
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-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860894) is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is AJAPUWSJUXWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3S2/c27-19-10-7-17(8-11-19)16-29-22-14-18(25(30)28-15-20-4-3-13-33-20)9-12-24(22)34(32)23-6-2-1-5-21(23)26(29)31/h1-14H,15-16H2,(H,28,30).
What are the key properties of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 5.66, 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-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).