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

C17H19NO4S — CID 2241721

IUPACmethyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)OC
InChIInChI=1S/C17H19NO4S/c1-4-5-14(19)18-16-15(17(20)22-3)13(10-23-16)11-6-8-12(21-2)9-7-11/h6-10H,4-5H2,1-3H3,(H,18,19)
InChIKeyJZSRZNKDLIAMDJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.95
Rot. Bonds6

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

methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 2241721) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID2241721
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)OC
InChIInChI=1S/C17H19NO4S/c1-4-5-14(19)18-16-15(17(20)22-3)13(10-23-16)11-6-8-12(21-2)9-7-11/h6-10H,4-5H2,1-3H3,(H,18,19)
InChIKeyJZSRZNKDLIAMDJ-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.95
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

2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 6945027
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
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
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 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
[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 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22197899
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 2241721) is methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is JZSRZNKDLIAMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-4-5-14(19)18-16-15(17(20)22-3)13(10-23-16)11-6-8-12(21-2)9-7-11/h6-10H,4-5H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate?
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).