ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H22F3N3O4S2 — CID 3144661

IUPACethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)sc(C)c1C
InChIInChI=1S/C23H22F3N3O4S2/c1-5-33-21(31)19-12(2)13(3)35-20(19)29-18(30)11-34-22-27-16(10-17(28-22)23(24,25)26)14-6-8-15(32-4)9-7-14/h6-10H,5,11H2,1-4H3,(H,29,30)
InChIKeyNWWCYVMVBHHEQF-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.76
Rot. Bonds8

About ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3144661) has the molecular formula C23H22F3N3O4S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3144661
Molecular FormulaC23H22F3N3O4S2
Molecular Weight525.57 g/mol
Exact Mass525.10
IUPAC Nameethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)sc(C)c1C
InChIInChI=1S/C23H22F3N3O4S2/c1-5-33-21(31)19-12(2)13(3)35-20(19)29-18(30)11-34-22-27-16(10-17(28-22)23(24,25)26)14-6-8-15(32-4)9-7-14/h6-10H,5,11H2,1-4H3,(H,29,30)
InChIKeyNWWCYVMVBHHEQF-UHFFFAOYSA-N
XLogP5.76
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 993318
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 1146134
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
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
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145736
5-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-3-methyl-thiophene-2,4-dicarboxylic acid 2-methyl ester 4-propyl ester
CID 3145816
Ethyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 4256870
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-6-phenyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2229882
ethyl 4-(4-methoxyphenyl)-2-({[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-3-thiophenecarboxylate
CID 1742352
4-[2-[[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2088816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3144661) is ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NWWCYVMVBHHEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S2/c1-5-33-21(31)19-12(2)13(3)35-20(19)29-18(30)11-34-22-27-16(10-17(28-22)23(24,25)26)14-6-8-15(32-4)9-7-14/h6-10H,5,11H2,1-4H3,(H,29,30).
What are the key properties of ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 525.57 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3144661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).