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

C29H31N3O3S2 — CID 18910854

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

N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide (PubChem CID 18910854) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 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-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
• PubChem CID: 18910854
• Molecular Formula: C29H31N3O3S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)COc4ccccc4)c3)c2C#N)C1
• InChI: InChI=1S/C29H31N3O3S2/c1-29(2,3)19-12-13-23-24(16-30)28(37-25(23)14-19)32-27(34)18-36-22-11-7-8-20(15-22)31-26(33)17-35-21-9-5-4-6-10-21/h4-11,15,19H,12-14,17-18H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: QVWRRYYOEDWPHZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?

The IUPAC name of N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide (CID 18910854) is N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide.

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-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide is CC(C)(C)C1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)COc4ccccc4)c3)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-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?

The InChIKey is QVWRRYYOEDWPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-29(2,3)19-12-13-23-24(16-30)28(37-25(23)14-19)32-27(34)18-36-22-11-7-8-20(15-22)31-26(33)17-35-21-9-5-4-6-10-21/h4-11,15,19H,12-14,17-18H2,1-3H3,(H,31,33)(H,32,34).

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-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?

N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide has a molecular weight of 533.72 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide is sourced from PubChem (CID 18910854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).