ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C16H20N4O4S2 — CID 7364481

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C(=O)NC)c1C
InChIInChI=1S/C16H20N4O4S2/c1-5-24-15(23)11-9(2)12(13(22)17-3)26-14(11)19-10(21)8-25-16-18-6-7-20(16)4/h6-7H,5,8H2,1-4H3,(H,17,22)(H,19,21)
InChIKeyZFMFJPNFSPXGJD-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.06
Rot. Bonds7

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 7364481) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID7364481
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C(=O)NC)c1C
InChIInChI=1S/C16H20N4O4S2/c1-5-24-15(23)11-9(2)12(13(22)17-3)26-14(11)19-10(21)8-25-16-18-6-7-20(16)4/h6-7H,5,8H2,1-4H3,(H,17,22)(H,19,21)
InChIKeyZFMFJPNFSPXGJD-UHFFFAOYSA-N
XLogP2.06
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 43029504
ethyl 2-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 30008519
ethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6469549
ethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27629516
ethyl 6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 4822063
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
CID 55600804
dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 27694600
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8705585
ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 7364481) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is ZFMFJPNFSPXGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-5-24-15(23)11-9(2)12(13(22)17-3)26-14(11)19-10(21)8-25-16-18-6-7-20(16)4/h6-7H,5,8H2,1-4H3,(H,17,22)(H,19,21).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.06, 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-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7364481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).