N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C34H34N4OS3 — CID 19317505

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19317505) has the molecular formula C34H34N4OS3 and a molecular weight of 610.87 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
• PubChem CID: 19317505
• Molecular Formula: C34H34N4OS3
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=S)Nc4ccccc4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C34H34N4OS3/c1-34(2,3)23-17-18-27-28(21-35)32(42-29(27)19-23)38-31(39)30(22-11-6-4-7-12-22)41-26-16-10-15-25(20-26)37-33(40)36-24-13-8-5-9-14-24/h4-16,20,23,30H,17-19H2,1-3H3,(H,38,39)(H2,36,37,40)
• InChIKey: LLHUIBPQVQDZIS-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 76.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	9.05
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-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19317505) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is CC(C)(C)C1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=S)Nc4ccccc4)c3)c3ccccc3)c2C#N)C1.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

The InChIKey is LLHUIBPQVQDZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4OS3/c1-34(2,3)23-17-18-27-28(21-35)32(42-29(27)19-23)38-31(39)30(22-11-6-4-7-12-22)41-26-16-10-15-25(20-26)37-33(40)36-24-13-8-5-9-14-24/h4-16,20,23,30H,17-19H2,1-3H3,(H,38,39)(H2,36,37,40).

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 610.87 g/mol, XLogP of 9.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19317505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).