3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

C25H24N4O3S2 — CID 39695193

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 39695193) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
• PubChem CID: 39695193
• Molecular Formula: C25H24N4O3S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.13
• IUPAC Name: 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccccc1Cn1cccn1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
• InChI: InChI=1S/C25H24N4O3S2/c30-25(26-16-20-5-1-2-6-21(20)17-28-12-4-11-27-28)19-7-3-8-23(15-19)34(31,32)29-13-9-24-22(18-29)10-14-33-24/h1-8,10-12,14-15H,9,13,16-18H2,(H,26,30)
• InChIKey: WYECQSGFEYPXFZ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?

The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 39695193) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?

The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1Cn1cccn1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1.

What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?

The InChIKey is WYECQSGFEYPXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c30-25(26-16-20-5-1-2-6-21(20)17-28-12-4-11-27-28)19-7-3-8-23(15-19)34(31,32)29-13-9-24-22(18-29)10-14-33-24/h1-8,10-12,14-15H,9,13,16-18H2,(H,26,30).

What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 492.63 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 39695193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).