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

C30H28N4O4S3 — CID 121043232

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121043232) has the molecular formula C30H28N4O4S3 and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121043232
• Molecular Formula: C30H28N4O4S3
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.13
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(OC)cc4)c3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C30H28N4O4S3/c1-3-34-16-15-23-26(18-34)40-30(27(23)29-31-24-9-4-5-10-25(24)39-29)32-28(35)19-7-6-8-20(17-19)33-41(36,37)22-13-11-21(38-2)12-14-22/h4-14,17,33H,3,15-16,18H2,1-2H3,(H,32,35)
• InChIKey: FSUVEVKXZUZNKW-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121043232) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide is CCN1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(OC)cc4)c3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is FSUVEVKXZUZNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S3/c1-3-34-16-15-23-26(18-34)40-30(27(23)29-31-24-9-4-5-10-25(24)39-29)32-28(35)19-7-6-8-20(17-19)33-41(36,37)22-13-11-21(38-2)12-14-22/h4-14,17,33H,3,15-16,18H2,1-2H3,(H,32,35).

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 604.78 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).