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

C20H15F3N4O2S2 — CID 1152528

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152528) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 1152528
• Molecular Formula: C20H15F3N4O2S2
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.06
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
• SMILES: N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2
• InChI: InChI=1S/C20H15F3N4O2S2/c21-20(22,23)16-8-13(14-5-3-7-29-14)25-19(26-16)30-10-17(28)27-18-12(9-24)11-4-1-2-6-15(11)31-18/h3,5,7-8H,1-2,4,6,10H2,(H,27,28)
• InChIKey: DETNLQOQRBNMBD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152528) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2.

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

The InChIKey is DETNLQOQRBNMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c21-20(22,23)16-8-13(14-5-3-7-29-14)25-19(26-16)30-10-17(28)27-18-12(9-24)11-4-1-2-6-15(11)31-18/h3,5,7-8H,1-2,4,6,10H2,(H,27,28).

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 464.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).