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

C16H18N4O4S2 — CID 24687983

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc(C(=O)NC)c1C
InChIInChI=1S/C16H18N4O4S2/c1-4-24-15(23)11-9(2)12(13(22)17-3)26-14(11)20-10(21)8-25-16-18-6-5-7-19-16/h5-7H,4,8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyPLDFTCSFOBBYIG-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.11
Rot. Bonds7

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

ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 24687983) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID24687983
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc(C(=O)NC)c1C
InChIInChI=1S/C16H18N4O4S2/c1-4-24-15(23)11-9(2)12(13(22)17-3)26-14(11)20-10(21)8-25-16-18-6-5-7-19-16/h5-7H,4,8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyPLDFTCSFOBBYIG-UHFFFAOYSA-N
XLogP2.11
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1313057
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
Diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2340009
2-Methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2475711
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
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 7364481
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
Methyl 5-[(dimethylamino)carbonyl]-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 2932963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 24687983) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is PLDFTCSFOBBYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-4-24-15(23)11-9(2)12(13(22)17-3)26-14(11)20-10(21)8-25-16-18-6-5-7-19-16/h5-7H,4,8H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 24687983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).