N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C26H24ClF3N4OS2 — CID 124540060

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 124540060) has the molecular formula C26H24ClF3N4OS2 and a molecular weight of 565.09 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 124540060
• Molecular Formula: C26H24ClF3N4OS2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.10
• IUPAC Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2C#N)C1
• InChI: InChI=1S/C26H24ClF3N4OS2/c1-25(2,3)15-6-9-17-18(12-31)23(37-20(17)10-15)34-22(35)13-36-24-32-19(11-21(33-24)26(28,29)30)14-4-7-16(27)8-5-14/h4-5,7-8,11,15H,6,9-10,13H2,1-3H3,(H,34,35)/t15-/m0/s1
• InChIKey: KLPCMFWYZGUSTE-HNNXBMFYSA-N
• XLogP: 7.63
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 124540060) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2C#N)C1.

What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is KLPCMFWYZGUSTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClF3N4OS2/c1-25(2,3)15-6-9-17-18(12-31)23(37-20(17)10-15)34-22(35)13-36-24-32-19(11-21(33-24)26(28,29)30)14-4-7-16(27)8-5-14/h4-5,7-8,11,15H,6,9-10,13H2,1-3H3,(H,34,35)/t15-/m0/s1.

What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 565.09 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 124540060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).