2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide

C38H33N5O2S3 — CID 19317963

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide (PubChem CID 19317963) has the molecular formula C38H33N5O2S3 and a molecular weight of 687.92 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide
• PubChem CID: 19317963
• Molecular Formula: C38H33N5O2S3
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.18
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)c3ccccc3)c2)cc1
• InChI: InChI=1S/C38H33N5O2S3/c1-25(44)27-15-17-29(18-16-27)40-38(46)41-30-13-8-14-31(21-30)47-35(28-11-6-3-7-12-28)36(45)42-37-33(22-39)32-19-20-43(24-34(32)48-37)23-26-9-4-2-5-10-26/h2-18,21,35H,19-20,23-24H2,1H3,(H,42,45)(H2,40,41,46)
• InChIKey: PMAAEPMITYDXAQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 97.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide (CID 19317963) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide.

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

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)c3ccccc3)c2)cc1.

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

The InChIKey is PMAAEPMITYDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O2S3/c1-25(44)27-15-17-29(18-16-27)40-38(46)41-30-13-8-14-31(21-30)47-35(28-11-6-3-7-12-28)36(45)42-37-33(22-39)32-19-20-43(24-34(32)48-37)23-26-9-4-2-5-10-26/h2-18,21,35H,19-20,23-24H2,1H3,(H,42,45)(H2,40,41,46).

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide has a molecular weight of 687.92 g/mol, XLogP of 8.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylacetamide is sourced from PubChem (CID 19317963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).