4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid

C21H19NO5S — CID 4171476

IUPAC4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C21H19NO5S/c1-2-27-21(26)19-16(12-28-20(19)22-17(23)10-11-18(24)25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,2,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyOKMIOHVAGKVPQQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.55
Rot. Bonds7

About 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid

4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 4171476) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID4171476
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C21H19NO5S/c1-2-27-21(26)19-16(12-28-20(19)22-17(23)10-11-18(24)25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,2,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyOKMIOHVAGKVPQQ-UHFFFAOYSA-N
XLogP4.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723740
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29056225
methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate
CID 3249818
ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate
CID 8829202
4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 46228706
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid (CID 4171476) is 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is OKMIOHVAGKVPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-2-27-21(26)19-16(12-28-20(19)22-17(23)10-11-18(24)25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,2,10-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 4171476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).