ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C17H22N2O4S — CID 34171441

IUPACethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@@H]2C=CCC2)sc(C(=O)NC)c1C
InChIInChI=1S/C17H22N2O4S/c1-4-23-17(22)13-10(2)14(15(21)18-3)24-16(13)19-12(20)9-11-7-5-6-8-11/h5,7,11H,4,6,8-9H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKeyZFLACPGZDULQEJ-LLVKDONJSA-N
MW350.44 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 34171441) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID34171441
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@@H]2C=CCC2)sc(C(=O)NC)c1C
InChIInChI=1S/C17H22N2O4S/c1-4-23-17(22)13-10(2)14(15(21)18-3)24-16(13)19-12(20)9-11-7-5-6-8-11/h5,7,11H,4,6,8-9H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKeyZFLACPGZDULQEJ-LLVKDONJSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 51269913
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8705585
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
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 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 11940294
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 34171441) is ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[C@@H]2C=CCC2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is ZFLACPGZDULQEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-4-23-17(22)13-10(2)14(15(21)18-3)24-16(13)19-12(20)9-11-7-5-6-8-11/h5,7,11H,4,6,8-9H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1.
What are the key properties of ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 34171441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).