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

C26H27N3O3S3 — CID 43947227

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

3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 43947227) has the molecular formula C26H27N3O3S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 43947227
• Molecular Formula: C26H27N3O3S3
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.12
• IUPAC Name: 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H27N3O3S3/c1-17(2)29-14-12-19-22(16-29)34-26(24(19)25-27-20-10-6-7-11-21(20)33-25)28-23(30)13-15-35(31,32)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,28,30)
• InChIKey: QIFOHHUUYIHAIZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide (CID 43947227) is 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide.

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

The canonical SMILES for 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide is CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is QIFOHHUUYIHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S3/c1-17(2)29-14-12-19-22(16-29)34-26(24(19)25-27-20-10-6-7-11-21(20)33-25)28-23(30)13-15-35(31,32)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,28,30).

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

3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 525.72 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 43947227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).