N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide

C24H27F3N4OS2 — CID 126372575

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide (PubChem CID 126372575) has the molecular formula C24H27F3N4OS2 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
• PubChem CID: 126372575
• Molecular Formula: C24H27F3N4OS2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCCC4)c2C#N)C1
• InChI: InChI=1S/C24H27F3N4OS2/c1-23(2,3)13-8-9-14-16(11-28)21(34-18(14)10-13)30-19(32)12-33-22-29-17-7-5-4-6-15(17)20(31-22)24(25,26)27/h13H,4-10,12H2,1-3H3,(H,30,32)/t13-/m0/s1
• InChIKey: OHMVBNRJIAZTMB-ZDUSSCGKSA-N
• XLogP: 6.19
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	6.19
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-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide (CID 126372575) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCCC4)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-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?

The InChIKey is OHMVBNRJIAZTMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27F3N4OS2/c1-23(2,3)13-8-9-14-16(11-28)21(34-18(14)10-13)30-19(32)12-33-22-29-17-7-5-4-6-15(17)20(31-22)24(25,26)27/h13H,4-10,12H2,1-3H3,(H,30,32)/t13-/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-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 508.64 g/mol, XLogP of 6.19, 4 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-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126372575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).