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

C26H27N3O2S2 — CID 17115854

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

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17115854) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 17115854
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C26H27N3O2S2/c1-26(2,3)17-9-10-18-20(14-27)24(33-22(18)13-17)29-25(32)28-23(30)19-11-15-7-5-6-8-16(15)12-21(19)31-4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,28,29,30,32)
• InChIKey: WMSLSOLADVKPEM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.06
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-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17115854) is N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-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-methoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2.

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

The InChIKey is WMSLSOLADVKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-26(2,3)17-9-10-18-20(14-27)24(33-22(18)13-17)29-25(32)28-23(30)19-11-15-7-5-6-8-16(15)12-21(19)31-4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,28,29,30,32).

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

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 477.66 g/mol, XLogP of 6.06, 3 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-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17115854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).