N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C18H13ClF3N3O2S2 — CID 1152397

About N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152397) has the molecular formula C18H13ClF3N3O2S2 and a molecular weight of 459.90 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 1152397
• Molecular Formula: C18H13ClF3N3O2S2
• Molecular Weight: 459.90 g/mol
• Exact Mass: 459.01
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1Cl
• InChI: InChI=1S/C18H13ClF3N3O2S2/c1-27-13-5-4-10(7-11(13)19)23-16(26)9-29-17-24-12(14-3-2-6-28-14)8-15(25-17)18(20,21)22/h2-8H,9H2,1H3,(H,23,26)
• InChIKey: MODZSNHJBZFZPI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.90
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152397) is N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is MODZSNHJBZFZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2S2/c1-27-13-5-4-10(7-11(13)19)23-16(26)9-29-17-24-12(14-3-2-6-28-14)8-15(25-17)18(20,21)22/h2-8H,9H2,1H3,(H,23,26).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?

N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 459.90 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).