ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C16H19N3O3S2 — CID 1408742

IUPACethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cc(C)ncn2)sc(C)c1C
InChIInChI=1S/C16H19N3O3S2/c1-5-22-16(21)14-10(3)11(4)24-15(14)19-12(20)7-23-13-6-9(2)17-8-18-13/h6,8H,5,7H2,1-4H3,(H,19,20)
InChIKeyAISDZOQNGGYQCE-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 1408742) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID1408742
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cc(C)ncn2)sc(C)c1C
InChIInChI=1S/C16H19N3O3S2/c1-5-22-16(21)14-10(3)11(4)24-15(14)19-12(20)7-23-13-6-9(2)17-8-18-13/h6,8H,5,7H2,1-4H3,(H,19,20)
InChIKeyAISDZOQNGGYQCE-UHFFFAOYSA-N
XLogP3.37
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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
Methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2412452
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
Methyl 2-({[(4,6-dimethyl-2-pyrimidinyl)amino]carbonothioyl}amino)-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2207742
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 1408742) is ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cc(C)ncn2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is AISDZOQNGGYQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-5-22-16(21)14-10(3)11(4)24-15(14)19-12(20)7-23-13-6-9(2)17-8-18-13/h6,8H,5,7H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1408742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).