N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide

C32H31N5OS3 — CID 19317473

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide (PubChem CID 19317473) has the molecular formula C32H31N5OS3 and a molecular weight of 597.84 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide.

Molecular Properties

• Compound Name: N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
• PubChem CID: 19317473
• Molecular Formula: C32H31N5OS3
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.17
• IUPAC Name: N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
• SMILES: CCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H31N5OS3/c1-2-28(40-25-15-9-14-24(18-25)35-32(39)34-23-12-7-4-8-13-23)30(38)36-31-27(19-33)26-16-17-37(21-29(26)41-31)20-22-10-5-3-6-11-22/h3-15,18,28H,2,16-17,20-21H2,1H3,(H,36,38)(H2,34,35,39)
• InChIKey: XUVUIZJBNWGPCK-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 80.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?

The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide (CID 19317473) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide.

What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?

The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2.

What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?

The InChIKey is XUVUIZJBNWGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5OS3/c1-2-28(40-25-15-9-14-24(18-25)35-32(39)34-23-12-7-4-8-13-23)30(38)36-31-27(19-33)26-16-17-37(21-29(26)41-31)20-22-10-5-3-6-11-22/h3-15,18,28H,2,16-17,20-21H2,1H3,(H,36,38)(H2,34,35,39).

What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide has a molecular weight of 597.84 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide is sourced from PubChem (CID 19317473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).