methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate

C19H22ClNO3S — CID 35569955

IUPACmethyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCC(CC)C(=O)Nc1sc(C)c(-c2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C19H22ClNO3S/c1-5-12(6-2)17(22)21-18-16(19(23)24-4)15(11(3)25-18)13-8-7-9-14(20)10-13/h7-10,12H,5-6H2,1-4H3,(H,21,22)
InChIKeyRMBGVESIRDURBD-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.54
Rot. Bonds6

About methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate (PubChem CID 35569955) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
PubChem CID35569955
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Namemethyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCC(CC)C(=O)Nc1sc(C)c(-c2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C19H22ClNO3S/c1-5-12(6-2)17(22)21-18-16(19(23)24-4)15(11(3)25-18)13-8-7-9-14(20)10-13/h7-10,12H,5-6H2,1-4H3,(H,21,22)
InChIKeyRMBGVESIRDURBD-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-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

methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19218561
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19211787
methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154361

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate (CID 35569955) is methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate is CCC(CC)C(=O)Nc1sc(C)c(-c2cccc(Cl)c2)c1C(=O)OC.
What is the InChIKey of methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is RMBGVESIRDURBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-5-12(6-2)17(22)21-18-16(19(23)24-4)15(11(3)25-18)13-8-7-9-14(20)10-13/h7-10,12H,5-6H2,1-4H3,(H,21,22).
What are the key properties of methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 379.91 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 35569955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).