ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

C20H15F3N4O4S2 — CID 644955

IUPACethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C
InChIInChI=1S/C20H15F3N4O4S2/c1-3-30-18(29)16-10(2)11(8-24)17(33-16)27-15(28)9-32-19-25-12(13-5-4-6-31-13)7-14(26-19)20(21,22)23/h4-7H,3,9H2,1-2H3,(H,27,28)
InChIKeyVREONHNIBGATST-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.90
Rot. Bonds7

About ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 644955) has the molecular formula C20H15F3N4O4S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID644955
Molecular FormulaC20H15F3N4O4S2
Molecular Weight496.49 g/mol
Exact Mass496.05
IUPAC Nameethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C
InChIInChI=1S/C20H15F3N4O4S2/c1-3-30-18(29)16-10(2)11(8-24)17(33-16)27-15(28)9-32-19-25-12(13-5-4-6-31-13)7-14(26-19)20(21,22)23/h4-7H,3,9H2,1-2H3,(H,27,28)
InChIKeyVREONHNIBGATST-UHFFFAOYSA-N
XLogP4.90
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
N-(2,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 993254
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
CID 993260
N-(3,4-Dimethyl-phenyl)-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1152505
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
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-acetamide
CID 1152569
2-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-(2-thienylmethyl)acetamide
CID 1152575
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 1152716
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-propionamide
CID 1164779
N-(5-fluoro-2-methylphenyl)-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1164822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (CID 644955) is ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is VREONHNIBGATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4S2/c1-3-30-18(29)16-10(2)11(8-24)17(33-16)27-15(28)9-32-19-25-12(13-5-4-6-31-13)7-14(26-19)20(21,22)23/h4-7H,3,9H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 644955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).