methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate

C18H21NO3S — CID 19199669

IUPACmethyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCCC(=O)Nc1scc(-c2ccc(CC)cc2)c1C(=O)OC
InChIInChI=1S/C18H21NO3S/c1-4-6-15(20)19-17-16(18(21)22-3)14(11-23-17)13-9-7-12(5-2)8-10-13/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeyIKEAQPUTEZVFLI-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.50
Rot. Bonds6

About methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate

methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 19199669) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID19199669
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCCC(=O)Nc1scc(-c2ccc(CC)cc2)c1C(=O)OC
InChIInChI=1S/C18H21NO3S/c1-4-6-15(20)19-17-16(18(21)22-3)14(11-23-17)13-9-7-12(5-2)8-10-13/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeyIKEAQPUTEZVFLI-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199946
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
methyl 4-(4-ethylphenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19228963

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 19199669) is methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate is CCCC(=O)Nc1scc(-c2ccc(CC)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is IKEAQPUTEZVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-6-15(20)19-17-16(18(21)22-3)14(11-23-17)13-9-7-12(5-2)8-10-13/h7-11H,4-6H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).