methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

C22H17Cl2NO3S — CID 19220077

IUPACmethyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc(Cl)c2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2NO3S/c1-13-19(15-6-4-8-17(24)12-15)20(22(27)28-2)21(29-13)25-18(26)10-9-14-5-3-7-16(23)11-14/h3-12H,1-2H3,(H,25,26)/b10-9+
InChIKeyYIVCRGZKLZHPNH-MDZDMXLPSA-N
MW446.36 g/mol
LogP6.47
Rot. Bonds5

About methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19220077) has the molecular formula C22H17Cl2NO3S and a molecular weight of 446.36 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19220077
Molecular FormulaC22H17Cl2NO3S
Molecular Weight446.36 g/mol
Exact Mass445.03
IUPAC Namemethyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc(Cl)c2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2NO3S/c1-13-19(15-6-4-8-17(24)12-15)20(22(27)28-2)21(29-13)25-18(26)10-9-14-5-3-7-16(23)11-14/h3-12H,1-2H3,(H,25,26)/b10-9+
InChIKeyYIVCRGZKLZHPNH-MDZDMXLPSA-N
XLogP6.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19211750
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19212100
methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227070
methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19219564
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
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-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19220077) is methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cccc(Cl)c2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is YIVCRGZKLZHPNH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H17Cl2NO3S/c1-13-19(15-6-4-8-17(24)12-15)20(22(27)28-2)21(29-13)25-18(26)10-9-14-5-3-7-16(23)11-14/h3-12H,1-2H3,(H,25,26)/b10-9+.
What are the key properties of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 446.36 g/mol, XLogP of 6.47, 5 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-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19220077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).