5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide

C21H17ClN2OS2 — CID 3486734

About 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide

5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide (PubChem CID 3486734) has the molecular formula C21H17ClN2OS2 and a molecular weight of 412.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide
• PubChem CID: 3486734
• Molecular Formula: C21H17ClN2OS2
• Molecular Weight: 412.97 g/mol
• Exact Mass: 412.05
• IUPAC Name: 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide
• SMILES: CC1CCc2c(sc(NC(=S)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1
• InChI: InChI=1S/C21H17ClN2OS2/c1-12-2-7-15-16(11-23)21(27-19(15)10-12)24-20(26)18-9-8-17(25-18)13-3-5-14(22)6-4-13/h3-6,8-9,12H,2,7,10H2,1H3,(H,24,26)
• InChIKey: DPWYJGNCBFKBIH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 48.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide?

The IUPAC name of 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide (CID 3486734) is 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide is CC1CCc2c(sc(NC(=S)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1.

What is the InChIKey of 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide?

The InChIKey is DPWYJGNCBFKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS2/c1-12-2-7-15-16(11-23)21(27-19(15)10-12)24-20(26)18-9-8-17(25-18)13-3-5-14(22)6-4-13/h3-6,8-9,12H,2,7,10H2,1H3,(H,24,26).

What are the key properties of 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide?

5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide has a molecular weight of 412.97 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carbothioamide is sourced from PubChem (CID 3486734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).