2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C19H16F3N3O2S2 — CID 993318

IUPAC2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1
InChIInChI=1S/C19H16F3N3O2S2/c1-27-13-6-4-12(5-7-13)15-9-16(19(20,21)22)25-18(24-15)29-11-17(26)23-10-14-3-2-8-28-14/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyQSOVUVDRBJIAED-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 993318) has the molecular formula C19H16F3N3O2S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID993318
Molecular FormulaC19H16F3N3O2S2
Molecular Weight439.48 g/mol
Exact Mass439.06
IUPAC Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1
InChIInChI=1S/C19H16F3N3O2S2/c1-27-13-6-4-12(5-7-13)15-9-16(19(20,21)22)25-18(24-15)29-11-17(26)23-10-14-3-2-8-28-14/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyQSOVUVDRBJIAED-UHFFFAOYSA-N
XLogP4.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 993318) is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QSOVUVDRBJIAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S2/c1-27-13-6-4-12(5-7-13)15-9-16(19(20,21)22)25-18(24-15)29-11-17(26)23-10-14-3-2-8-28-14/h2-9H,10-11H2,1H3,(H,23,26).
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 439.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 993318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).