N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C26H25N3O3S3 — CID 2421576

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2421576) has the molecular formula C26H25N3O3S3 and a molecular weight of 523.71 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 2421576
• Molecular Formula: C26H25N3O3S3
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C26H25N3O3S3/c30-24(17-11-13-18(14-12-17)35(31,32)29-15-5-6-16-29)28-26-23(19-7-1-3-9-21(19)33-26)25-27-20-8-2-4-10-22(20)34-25/h2,4,8,10-14H,1,3,5-7,9,15-16H2,(H,28,30)
• InChIKey: BOQMVHCNFFWOFU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2421576) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The InChIKey is BOQMVHCNFFWOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S3/c30-24(17-11-13-18(14-12-17)35(31,32)29-15-5-6-16-29)28-26-23(19-7-1-3-9-21(19)33-26)25-27-20-8-2-4-10-22(20)34-25/h2,4,8,10-14H,1,3,5-7,9,15-16H2,(H,28,30).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 523.71 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2421576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).