ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate

C22H20N4O3S2 — CID 2229882

IUPACethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C
InChIInChI=1S/C22H20N4O3S2/c1-4-29-21(28)19-14(3)16(11-23)20(31-19)26-18(27)12-30-22-24-13(2)10-17(25-22)15-8-6-5-7-9-15/h5-10H,4,12H2,1-3H3,(H,26,27)
InChIKeyDEWIMGKSXRQMOW-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.60
Rot. Bonds7

About ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 2229882) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID2229882
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C
InChIInChI=1S/C22H20N4O3S2/c1-4-29-21(28)19-14(3)16(11-23)20(31-19)26-18(27)12-30-22-24-13(2)10-17(25-22)15-8-6-5-7-9-15/h5-10H,4,12H2,1-3H3,(H,26,27)
InChIKeyDEWIMGKSXRQMOW-UHFFFAOYSA-N
XLogP4.60
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-anilino-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 16187904
Ethyl 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 660358
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
Ethyl 4-cyano-5-({[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}amino)-3-methylthiophene-2-carboxylate
CID 1772736
ethyl 4-cyano-5-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 1773461
Ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2004038
2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
Ethyl 4-cyano-3-methyl-5-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2224508
Ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2361759
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 2229882) is ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is DEWIMGKSXRQMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-4-29-21(28)19-14(3)16(11-23)20(31-19)26-18(27)12-30-22-24-13(2)10-17(25-22)15-8-6-5-7-9-15/h5-10H,4,12H2,1-3H3,(H,26,27).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2229882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).