N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

C38H35N3O2S2 — CID 18912108

About N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18912108) has the molecular formula C38H35N3O2S2 and a molecular weight of 629.85 g/mol. Its IUPAC name is N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 18912108
• Molecular Formula: C38H35N3O2S2
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.22
• IUPAC Name: N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4ccc5ccccc5c4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C38H35N3O2S2/c1-38(2,3)28-18-19-31-32(23-39)37(45-33(31)21-28)41-36(43)34(25-11-5-4-6-12-25)44-30-15-9-14-29(22-30)40-35(42)27-17-16-24-10-7-8-13-26(24)20-27/h4-17,20,22,28,34H,18-19,21H2,1-3H3,(H,40,42)(H,41,43)
• InChIKey: OUXAOVCMTLSGAX-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18912108) is N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4ccc5ccccc5c4)c3)c3ccccc3)c2C#N)C1.

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

The InChIKey is OUXAOVCMTLSGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2S2/c1-38(2,3)28-18-19-31-32(23-39)37(45-33(31)21-28)41-36(43)34(25-11-5-4-6-12-25)44-30-15-9-14-29(22-30)40-35(42)27-17-16-24-10-7-8-13-26(24)20-27/h4-17,20,22,28,34H,18-19,21H2,1-3H3,(H,40,42)(H,41,43).

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

N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 629.85 g/mol, XLogP of 9.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18912108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).