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

C22H24N4O4S2 — CID 43029504

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccccc3)n2C)sc(C(=O)NC)c1C
InChIInChI=1S/C22H24N4O4S2/c1-5-30-21(29)17-13(2)18(19(28)23-3)32-20(17)25-16(27)12-31-22-24-11-15(26(22)4)14-9-7-6-8-10-14/h6-11H,5,12H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyDJPGRCAXXSWDBA-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.72
Rot. Bonds8

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

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 43029504) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID43029504
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccccc3)n2C)sc(C(=O)NC)c1C
InChIInChI=1S/C22H24N4O4S2/c1-5-30-21(29)17-13(2)18(19(28)23-3)32-20(17)25-16(27)12-31-22-24-11-15(26(22)4)14-9-7-6-8-10-14/h6-11H,5,12H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyDJPGRCAXXSWDBA-UHFFFAOYSA-N
XLogP3.72
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 7364481
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
diethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728371
ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2201127
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 2-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 30008519
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
CID 55600804
diethyl 3-methyl-5-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19728006
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 43029504) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccccc3)n2C)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is DJPGRCAXXSWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-5-30-21(29)17-13(2)18(19(28)23-3)32-20(17)25-16(27)12-31-22-24-11-15(26(22)4)14-9-7-6-8-10-14/h6-11H,5,12H2,1-4H3,(H,23,28)(H,25,27).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 3.72, 8 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-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 43029504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).