[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate

C21H23NO6S — CID 23852143

IUPAC[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)C1CCCO1
InChIInChI=1S/C21H23NO6S/c1-3-26-21(25)18-15(14-8-6-13(2)7-9-14)12-29-19(18)22-17(23)11-28-20(24)16-5-4-10-27-16/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,22,23)
InChIKeyADYGEEWHMBKQGZ-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.56
Rot. Bonds7

About [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate

[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate (PubChem CID 23852143) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate
PubChem CID23852143
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)C1CCCO1
InChIInChI=1S/C21H23NO6S/c1-3-26-21(25)18-15(14-8-6-13(2)7-9-14)12-29-19(18)22-17(23)11-28-20(24)16-5-4-10-27-16/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,22,23)
InChIKeyADYGEEWHMBKQGZ-UHFFFAOYSA-N
XLogP3.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1147024
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2098851
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 28985089
ethyl 4-(furan-2-yl)-2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7778424
ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23991386

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate (CID 23852143) is [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)C1CCCO1.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate?
The InChIKey is ADYGEEWHMBKQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-3-26-21(25)18-15(14-8-6-13(2)7-9-14)12-29-19(18)22-17(23)11-28-20(24)16-5-4-10-27-16/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate?
[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate is sourced from PubChem (CID 23852143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).