methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

C26H28ClNO3S — CID 19229365

IUPACmethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2ccc(C(C)(C)C)cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C26H28ClNO3S/c1-16-22(18-7-6-8-20(27)15-18)23(25(30)31-5)24(32-16)28-21(29)14-11-17-9-12-19(13-10-17)26(2,3)4/h6-10,12-13,15H,11,14H2,1-5H3,(H,28,29)
InChIKeyNASRPVCFHXRMGA-UHFFFAOYSA-N
MW470.03 g/mol
LogP7.03
Rot. Bonds6

About methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19229365) has the molecular formula C26H28ClNO3S and a molecular weight of 470.03 g/mol. Its IUPAC name is methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19229365
Molecular FormulaC26H28ClNO3S
Molecular Weight470.03 g/mol
Exact Mass469.15
IUPAC Namemethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2ccc(C(C)(C)C)cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C26H28ClNO3S/c1-16-22(18-7-6-8-20(27)15-18)23(25(30)31-5)24(32-16)28-21(29)14-11-17-9-12-19(13-10-17)26(2,3)4/h6-10,12-13,15H,11,14H2,1-5H3,(H,28,29)
InChIKeyNASRPVCFHXRMGA-UHFFFAOYSA-N
XLogP7.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.03
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-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)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
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)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19218561
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217402
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 19229365) is methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCc2ccc(C(C)(C)C)cc2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is NASRPVCFHXRMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3S/c1-16-22(18-7-6-8-20(27)15-18)23(25(30)31-5)24(32-16)28-21(29)14-11-17-9-12-19(13-10-17)26(2,3)4/h6-10,12-13,15H,11,14H2,1-5H3,(H,28,29).
What are the key properties of methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 470.03 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19229365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).