[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C25H27N3O6S — CID 3882674

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)sc(C(=O)NC)c1C
InChIInChI=1S/C25H27N3O6S/c1-6-33-25(32)20-15(3)21(22(30)26-5)35-23(20)27-19(29)13-34-24(31)18-12-14(2)28(16(18)4)17-10-8-7-9-11-17/h7-12H,6,13H2,1-5H3,(H,26,30)(H,27,29)
InChIKeyOCSFOILRAUCPAV-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.80
Rot. Bonds8

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 3882674) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID3882674
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)sc(C(=O)NC)c1C
InChIInChI=1S/C25H27N3O6S/c1-6-33-25(32)20-15(3)21(22(30)26-5)35-23(20)27-19(29)13-34-24(31)18-12-14(2)28(16(18)4)17-10-8-7-9-11-17/h7-12H,6,13H2,1-5H3,(H,26,30)(H,27,29)
InChIKeyOCSFOILRAUCPAV-UHFFFAOYSA-N
XLogP3.80
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[2-(2-methylindol-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 34771944
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 47085000
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 41044772
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 46670633
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 3882674) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)sc(C(=O)NC)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is OCSFOILRAUCPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-6-33-25(32)20-15(3)21(22(30)26-5)35-23(20)27-19(29)13-34-24(31)18-12-14(2)28(16(18)4)17-10-8-7-9-11-17/h7-12H,6,13H2,1-5H3,(H,26,30)(H,27,29).
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).