ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

C17H18N4O3S2 — CID 2004038

IUPACethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C
InChIInChI=1S/C17H18N4O3S2/c1-5-24-16(23)14-11(4)12(7-18)15(26-14)21-13(22)8-25-17-19-9(2)6-10(3)20-17/h6H,5,8H2,1-4H3,(H,21,22)
InChIKeyRTZWSZXRZOXHDN-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 2004038) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID2004038
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Nameethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C
InChIInChI=1S/C17H18N4O3S2/c1-5-24-16(23)14-11(4)12(7-18)15(26-14)21-13(22)8-25-17-19-9(2)6-10(3)20-17/h6H,5,8H2,1-4H3,(H,21,22)
InChIKeyRTZWSZXRZOXHDN-UHFFFAOYSA-N
XLogP3.24
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (CID 2004038) is ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is RTZWSZXRZOXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-5-24-16(23)14-11(4)12(7-18)15(26-14)21-13(22)8-25-17-19-9(2)6-10(3)20-17/h6H,5,8H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2004038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).