[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate

C21H25NO5S — CID 7651367

IUPAC[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)NCc2ccc(C(=O)OC)cc2)cc1CC
InChIInChI=1S/C21H25NO5S/c1-4-6-17-15(5-2)11-18(28-17)21(25)27-13-19(23)22-12-14-7-9-16(10-8-14)20(24)26-3/h7-11H,4-6,12-13H2,1-3H3,(H,22,23)
InChIKeyAOVCAWNYPAXBFL-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.52
Rot. Bonds9

About [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate

[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate (PubChem CID 7651367) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
PubChem CID7651367
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)NCc2ccc(C(=O)OC)cc2)cc1CC
InChIInChI=1S/C21H25NO5S/c1-4-6-17-15(5-2)11-18(28-17)21(25)27-13-19(23)22-12-14-7-9-16(10-8-14)20(24)26-3/h7-11H,4-6,12-13H2,1-3H3,(H,22,23)
InChIKeyAOVCAWNYPAXBFL-UHFFFAOYSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651361
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651339
(2-anilino-2-oxoethyl) 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651356
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 16512853
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651341
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847451
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651248
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate (CID 7651367) is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The canonical SMILES for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate is CCCc1sc(C(=O)OCC(=O)NCc2ccc(C(=O)OC)cc2)cc1CC.
What is the InChIKey of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The InChIKey is AOVCAWNYPAXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-6-17-15(5-2)11-18(28-17)21(25)27-13-19(23)22-12-14-7-9-16(10-8-14)20(24)26-3/h7-11H,4-6,12-13H2,1-3H3,(H,22,23).
What are the key properties of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate is sourced from PubChem (CID 7651367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).