N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C23H21Cl2N3OS3 — CID 17317328

About N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17317328) has the molecular formula C23H21Cl2N3OS3 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• PubChem CID: 17317328
• Molecular Formula: C23H21Cl2N3OS3
• Molecular Weight: 522.55 g/mol
• Exact Mass: 521.02
• IUPAC Name: N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1
• InChI: InChI=1S/C23H21Cl2N3OS3/c1-23(2,3)11-4-6-13-15(10-26)21(32-16(13)8-11)28-22(30)27-20(29)19-18(25)14-7-5-12(24)9-17(14)31-19/h5,7,9,11H,4,6,8H2,1-3H3,(H2,27,28,29,30)
• InChIKey: IGDQRTMHBLCWQU-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
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)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17317328) is N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1.

What is the InChIKey of N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The InChIKey is IGDQRTMHBLCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3OS3/c1-23(2,3)11-4-6-13-15(10-26)21(32-16(13)8-11)28-22(30)27-20(29)19-18(25)14-7-5-12(24)9-17(14)31-19/h5,7,9,11H,4,6,8H2,1-3H3,(H2,27,28,29,30).

What are the key properties of N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 522.55 g/mol, XLogP of 7.42, 2 rotatable bonds, 2 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)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17317328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).