2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate

C16H16NO4S- — CID 6945027

IUPAC2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)[O-]
InChIInChI=1S/C16H17NO4S/c1-3-4-13(18)17-15-14(16(19)20)12(9-22-15)10-5-7-11(21-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyUZWSLDAWYLKPKW-UHFFFAOYSA-M
MW318.37 g/mol
LogP2.53
Rot. Bonds6

About 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate

2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 6945027) has the molecular formula C16H16NO4S- and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID6945027
Molecular FormulaC16H16NO4S-
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)[O-]
InChIInChI=1S/C16H17NO4S/c1-3-4-13(18)17-15-14(16(19)20)12(9-22-15)10-5-7-11(21-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyUZWSLDAWYLKPKW-UHFFFAOYSA-M
XLogP2.53
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55542457
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 6945027) is 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)[O-].
What is the InChIKey of 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is UZWSLDAWYLKPKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO4S/c1-3-4-13(18)17-15-14(16(19)20)12(9-22-15)10-5-7-11(21-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 6945027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).