ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate

C15H14N4O3S2 — CID 2044132

IUPACethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C
InChIInChI=1S/C15H14N4O3S2/c1-3-22-14(21)12-9(2)10(7-16)13(24-12)19-11(20)8-23-15-17-5-4-6-18-15/h4-6H,3,8H2,1-2H3,(H,19,20)
InChIKeyNVQPPBBDHPAGGN-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.63
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate (PubChem CID 2044132) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
PubChem CID2044132
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Nameethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C
InChIInChI=1S/C15H14N4O3S2/c1-3-22-14(21)12-9(2)10(7-16)13(24-12)19-11(20)8-23-15-17-5-4-6-18-15/h4-6H,3,8H2,1-2H3,(H,19,20)
InChIKeyNVQPPBBDHPAGGN-UHFFFAOYSA-N
XLogP2.63
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 655387
Ethyl 4-cyano-3-methyl-5-(4-pyridylcarbonylamino)thiophene-2-carboxylate
CID 731728
Ethyl 4-cyano-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate
CID 868985
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-cyano-3-methyl-5-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2948527
Methyl 5-carbamoyl-4-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 17375380
Methyl 5-methyl-2-(2-pyrimidin-2-ylthioacetylamino)thiophene-3-carboxylate
CID 6468972
Ethyl 5-methyl-2-{[(pyrimidin-2-ylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 6470576
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2198264
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-6-phenyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2229882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate (CID 2044132) is ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is NVQPPBBDHPAGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-3-22-14(21)12-9(2)10(7-16)13(24-12)19-11(20)8-23-15-17-5-4-6-18-15/h4-6H,3,8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 362.44 g/mol, XLogP of 2.63, 6 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-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2044132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).