N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide

C29H24N4O4S3 — CID 121043646

About N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide (PubChem CID 121043646) has the molecular formula C29H24N4O4S3 and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide.

Molecular Properties

• Compound Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide
• PubChem CID: 121043646
• Molecular Formula: C29H24N4O4S3
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.10
• IUPAC Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C29H24N4O4S3/c1-18(34)33-16-15-22-25(17-33)39-29(26(22)28-30-23-9-5-6-10-24(23)38-28)31-27(35)19-11-13-20(14-12-19)32-40(36,37)21-7-3-2-4-8-21/h2-14,32H,15-17H2,1H3,(H,31,35)
• InChIKey: NSZMFDIMEKPNSY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide?

The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide (CID 121043646) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide.

What is the SMILES notation for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide?

The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide is CC(=O)N1CCc2c(sc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide?

The InChIKey is NSZMFDIMEKPNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S3/c1-18(34)33-16-15-22-25(17-33)39-29(26(22)28-30-23-9-5-6-10-24(23)38-28)31-27(35)19-11-13-20(14-12-19)32-40(36,37)21-7-3-2-4-8-21/h2-14,32H,15-17H2,1H3,(H,31,35).

What are the key properties of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide?

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide has a molecular weight of 588.74 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(benzenesulfonamido)benzamide is sourced from PubChem (CID 121043646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).