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

C28H27N5O3S3 — CID 19317884

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

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19317884) has the molecular formula C28H27N5O3S3 and a molecular weight of 577.76 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
• PubChem CID: 19317884
• Molecular Formula: C28H27N5O3S3
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.13
• IUPAC Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)cc1
• InChI: InChI=1S/C28H27N5O3S3/c1-16(34)19-7-9-20(10-8-19)30-28(37)31-21-5-4-6-22(13-21)38-17(2)26(36)32-27-24(14-29)23-11-12-33(18(3)35)15-25(23)39-27/h4-10,13,17H,11-12,15H2,1-3H3,(H,32,36)(H2,30,31,37)
• InChIKey: DPDYEJKLBDVTOL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	5.66
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 N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?

The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19317884) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

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

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

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

The InChIKey is DPDYEJKLBDVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S3/c1-16(34)19-7-9-20(10-8-19)30-28(37)31-21-5-4-6-22(13-21)38-17(2)26(36)32-27-24(14-29)23-11-12-33(18(3)35)15-25(23)39-27/h4-10,13,17H,11-12,15H2,1-3H3,(H,32,36)(H2,30,31,37).

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

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 577.76 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).