N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C22H18Cl2N4O2S2 — CID 3132672

About N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3132672) has the molecular formula C22H18Cl2N4O2S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 3132672
• Molecular Formula: C22H18Cl2N4O2S2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.02
• IUPAC Name: N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C22H18Cl2N4O2S2/c1-10-6-7-12-13(9-25)21(32-16(12)8-10)27-22(31)26-20(29)17-11(2)30-28-19(17)18-14(23)4-3-5-15(18)24/h3-5,10H,6-8H2,1-2H3,(H2,26,27,29,31)
• InChIKey: ZVNZQGWVAMIVPW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 90.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 3132672) is N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2.

What is the InChIKey of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is ZVNZQGWVAMIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S2/c1-10-6-7-12-13(9-25)21(32-16(12)8-10)27-22(31)26-20(29)17-11(2)30-28-19(17)18-14(23)4-3-5-15(18)24/h3-5,10H,6-8H2,1-2H3,(H2,26,27,29,31).

What are the key properties of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3132672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).