N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C28H30N4O3S3 — CID 3598605

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3598605) has the molecular formula C28H30N4O3S3 and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 3598605
• Molecular Formula: C28H30N4O3S3
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C28H30N4O3S3/c1-18(2)31-16-13-21-24(17-31)37-28(25(21)27-29-22-7-3-4-8-23(22)36-27)30-26(33)19-9-11-20(12-10-19)38(34,35)32-14-5-6-15-32/h3-4,7-12,18H,5-6,13-17H2,1-2H3,(H,30,33)
• InChIKey: AEANCNZQPUDKIW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3598605) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is AEANCNZQPUDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S3/c1-18(2)31-16-13-21-24(17-31)37-28(25(21)27-29-22-7-3-4-8-23(22)36-27)30-26(33)19-9-11-20(12-10-19)38(34,35)32-14-5-6-15-32/h3-4,7-12,18H,5-6,13-17H2,1-2H3,(H,30,33).

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 566.77 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3598605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).