ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate

C16H16ClNO3S — CID 725127

IUPACethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC
InChIInChI=1S/C16H16ClNO3S/c1-3-13(19)18-15-14(16(20)21-4-2)12(9-22-15)10-5-7-11(17)8-6-10/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyVICDQOVEOGSZGR-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.59
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate (PubChem CID 725127) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
PubChem CID725127
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC
InChIInChI=1S/C16H16ClNO3S/c1-3-13(19)18-15-14(16(20)21-4-2)12(9-22-15)10-5-7-11(17)8-6-10/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyVICDQOVEOGSZGR-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1147024
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate (CID 725127) is ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate?
The InChIKey is VICDQOVEOGSZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-3-13(19)18-15-14(16(20)21-4-2)12(9-22-15)10-5-7-11(17)8-6-10/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 725127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).