N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

C33H32N4OS3 — CID 19317603

About N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (PubChem CID 19317603) has the molecular formula C33H32N4OS3 and a molecular weight of 596.85 g/mol. Its IUPAC name is N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
• PubChem CID: 19317603
• Molecular Formula: C33H32N4OS3
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
• SMILES: CCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
• InChI: InChI=1S/C33H32N4OS3/c1-3-29(40-26-11-7-10-25(19-26)36-33(39)35-24-15-12-21(2)13-16-24)31(38)37-32-28(20-34)27-17-14-23(18-30(27)41-32)22-8-5-4-6-9-22/h4-13,15-16,19,23,29H,3,14,17-18H2,1-2H3,(H,37,38)(H2,35,36,39)
• InChIKey: IZKQGCNPSUNVSK-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 76.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?

The IUPAC name of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (CID 19317603) is N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.

What is the SMILES notation for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?

The canonical SMILES for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.

What is the InChIKey of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?

The InChIKey is IZKQGCNPSUNVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4OS3/c1-3-29(40-26-11-7-10-25(19-26)36-33(39)35-24-15-12-21(2)13-16-24)31(38)37-32-28(20-34)27-17-14-23(18-30(27)41-32)22-8-5-4-6-9-22/h4-13,15-16,19,23,29H,3,14,17-18H2,1-2H3,(H,37,38)(H2,35,36,39).

What are the key properties of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?

N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide has a molecular weight of 596.85 g/mol, XLogP of 8.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 19317603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).