methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

C22H20ClNO3S — CID 19210507

IUPACmethyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H20ClNO3S/c1-14-19(16-9-6-10-17(23)13-16)20(22(26)27-2)21(28-14)24-18(25)12-11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyXZPDILMHDPUPHA-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.73
Rot. Bonds6

About methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (PubChem CID 19210507) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
PubChem CID19210507
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H20ClNO3S/c1-14-19(16-9-6-10-17(23)13-16)20(22(26)27-2)21(28-14)24-18(25)12-11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyXZPDILMHDPUPHA-UHFFFAOYSA-N
XLogP5.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.73
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 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
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
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
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 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (CID 19210507) is methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is XZPDILMHDPUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-14-19(16-9-6-10-17(23)13-16)20(22(26)27-2)21(28-14)24-18(25)12-11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 413.93 g/mol, XLogP of 5.73, 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)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).