4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid

C22H21NO5S — CID 46228706

IUPAC4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C22H21NO5S/c1-13(2)28-22(27)20-17(12-29-21(20)23-18(24)9-10-19(25)26)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGXZYKMSZEQFJDJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.94
Rot. Bonds7

About 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid

4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 46228706) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID46228706
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C22H21NO5S/c1-13(2)28-22(27)20-17(12-29-21(20)23-18(24)9-10-19(25)26)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGXZYKMSZEQFJDJ-UHFFFAOYSA-N
XLogP4.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.94
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-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 4171476
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 10479144
methyl 4-(4-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3389569
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544

Frequently Asked Questions

What is the IUPAC name of 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid (CID 46228706) is 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid is CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is GXZYKMSZEQFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-13(2)28-22(27)20-17(12-29-21(20)23-18(24)9-10-19(25)26)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 411.48 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 46228706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).