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

C23H20ClNO3S — CID 19212358

IUPACmethyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO3S/c1-14-7-9-16(10-8-14)11-12-19(26)25-22-21(23(27)28-3)20(15(2)29-22)17-5-4-6-18(24)13-17/h4-13H,1-3H3,(H,25,26)/b12-11+
InChIKeyDNSCZWAVYCURSZ-VAWYXSNFSA-N
MW425.94 g/mol
LogP6.12
Rot. Bonds5

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

methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 19212358) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID19212358
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Namemethyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO3S/c1-14-7-9-16(10-8-14)11-12-19(26)25-22-21(23(27)28-3)20(15(2)29-22)17-5-4-6-18(24)13-17/h4-13H,1-3H3,(H,25,26)/b12-11+
InChIKeyDNSCZWAVYCURSZ-VAWYXSNFSA-N
XLogP6.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 56.12
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)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
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-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
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 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 19212358) is methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is DNSCZWAVYCURSZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-14-7-9-16(10-8-14)11-12-19(26)25-22-21(23(27)28-3)20(15(2)29-22)17-5-4-6-18(24)13-17/h4-13H,1-3H3,(H,25,26)/b12-11+.
What are the key properties of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 425.94 g/mol, XLogP of 6.12, 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)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19212358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).