2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide

C20H18F3N3O4S2 — CID 1152338

IUPAC2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C20H18F3N3O4S2/c1-28-13-7-11(8-14(29-2)18(13)30-3)24-17(27)10-32-19-25-12(15-5-4-6-31-15)9-16(26-19)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,27)
InChIKeyIUWXXTCWTLRPGM-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.98
Rot. Bonds8

About 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide

2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 1152338) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID1152338
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC Name2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C20H18F3N3O4S2/c1-28-13-7-11(8-14(29-2)18(13)30-3)24-17(27)10-32-19-25-12(15-5-4-6-31-15)9-16(26-19)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,27)
InChIKeyIUWXXTCWTLRPGM-UHFFFAOYSA-N
XLogP4.98
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,4-Dimethylthiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 11632150
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152329
N-(2,4-dimethoxyphenyl)-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetamide
CID 3145739
3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 4231518
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 9567962
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1263727
N-(3,4-dimethoxyphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1166601
N-(3,4-dimethoxyphenyl)-3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamide
CID 4228783
3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 4231520
N-(4-methoxyphenyl)-3-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanamide
CID 11839080
4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(3,4,5-trimethoxyphenyl)butanamide
CID 15987710

Frequently Asked Questions

What is the IUPAC name of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide (CID 1152338) is 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is IUWXXTCWTLRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c1-28-13-7-11(8-14(29-2)18(13)30-3)24-17(27)10-32-19-25-12(15-5-4-6-31-15)9-16(26-19)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,27).
What are the key properties of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 485.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 1152338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).