methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

C23H22ClNO4S — CID 19218561

IUPACmethyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1cccc(OCC(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)c1
InChIInChI=1S/C23H22ClNO4S/c1-4-15-7-5-10-18(11-15)29-13-19(26)25-22-21(23(27)28-3)20(14(2)30-22)16-8-6-9-17(24)12-16/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyANBYVQJBJCUXIV-UHFFFAOYSA-N
MW443.95 g/mol
LogP5.74
Rot. Bonds7

About methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19218561) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19218561
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Namemethyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1cccc(OCC(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)c1
InChIInChI=1S/C23H22ClNO4S/c1-4-15-7-5-10-18(11-15)29-13-19(26)25-22-21(23(27)28-3)20(14(2)30-22)16-8-6-9-17(24)12-16/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyANBYVQJBJCUXIV-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.74
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

methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217402
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19218561) is methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is CCc1cccc(OCC(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ANBYVQJBJCUXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-4-15-7-5-10-18(11-15)29-13-19(26)25-22-21(23(27)28-3)20(14(2)30-22)16-8-6-9-17(24)12-16/h5-12H,4,13H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 443.95 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19218561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).