N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C29H37N3O2S2 — CID 18911745

About N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18911745) has the molecular formula C29H37N3O2S2 and a molecular weight of 523.77 g/mol. Its IUPAC name is N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• PubChem CID: 18911745
• Molecular Formula: C29H37N3O2S2
• Molecular Weight: 523.77 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: CC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C29H37N3O2S2/c1-18(35-22-12-8-11-21(16-22)31-27(34)19-9-6-5-7-10-19)26(33)32-28-24(17-30)23-14-13-20(29(2,3)4)15-25(23)36-28/h8,11-12,16,18-20H,5-7,9-10,13-15H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: NMIHKOGXAPEGKH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.77
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18911745) is N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2.

What is the InChIKey of N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The InChIKey is NMIHKOGXAPEGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S2/c1-18(35-22-12-8-11-21(16-22)31-27(34)19-9-6-5-7-10-19)26(33)32-28-24(17-30)23-14-13-20(29(2,3)4)15-25(23)36-28/h8,11-12,16,18-20H,5-7,9-10,13-15H2,1-4H3,(H,31,34)(H,32,33).

What are the key properties of N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 523.77 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).