4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid

C18H19NO5S — CID 40573892

IUPAC4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C18H19NO5S/c1-3-24-18(23)16-13(12-6-4-11(2)5-7-12)10-25-17(16)19-14(20)8-9-15(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCBMJJAAQQRBGLQ-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.70
Rot. Bonds7

About 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid

4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 40573892) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID40573892
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C18H19NO5S/c1-3-24-18(23)16-13(12-6-4-11(2)5-7-12)10-25-17(16)19-14(20)8-9-15(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCBMJJAAQQRBGLQ-UHFFFAOYSA-N
XLogP3.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.70
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

ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 4171476
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 28985089
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid (CID 40573892) is 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CBMJJAAQQRBGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-24-18(23)16-13(12-6-4-11(2)5-7-12)10-25-17(16)19-14(20)8-9-15(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.70, 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-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 40573892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).