N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H22N2O5S2 — CID 140910700

About N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 140910700) has the molecular formula C28H22N2O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 140910700
• Molecular Formula: C28H22N2O5S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.10
• IUPAC Name: N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1cccc(Sc2cccc(CO)c2)c1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C28H22N2O5S2/c31-17-19-6-4-8-22(14-19)36-21-7-3-5-18(13-21)16-29-27(32)20-11-12-26-24(15-20)30-28(33)23-9-1-2-10-25(23)37(26,34)35/h1-15,31H,16-17H2,(H,29,32)(H,30,33)
• InChIKey: GIFMPZSRWYAVNB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 140910700) is N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccc(Sc2cccc(CO)c2)c1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is GIFMPZSRWYAVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S2/c31-17-19-6-4-8-22(14-19)36-21-7-3-5-18(13-21)16-29-27(32)20-11-12-26-24(15-20)30-28(33)23-9-1-2-10-25(23)37(26,34)35/h1-15,31H,16-17H2,(H,29,32)(H,30,33).

What are the key properties of N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 140910700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).