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

C28H30ClNO5S — CID 19211750

IUPACmethyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)cc1OC
InChIInChI=1S/C28H30ClNO5S/c1-5-6-7-15-35-22-13-11-19(16-23(22)33-3)12-14-24(31)30-27-26(28(32)34-4)25(18(2)36-27)20-9-8-10-21(29)17-20/h8-14,16-17H,5-7,15H2,1-4H3,(H,30,31)/b14-12+
InChIKeyVXKUABRQJLRAQN-WYMLVPIESA-N
MW528.07 g/mol
LogP7.39
Rot. Bonds11

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

methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19211750) has the molecular formula C28H30ClNO5S and a molecular weight of 528.07 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19211750
Molecular FormulaC28H30ClNO5S
Molecular Weight528.07 g/mol
Exact Mass527.15
IUPAC Namemethyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)cc1OC
InChIInChI=1S/C28H30ClNO5S/c1-5-6-7-15-35-22-13-11-19(16-23(22)33-3)12-14-24(31)30-27-26(28(32)34-4)25(18(2)36-27)20-9-8-10-21(29)17-20/h8-14,16-17H,5-7,15H2,1-4H3,(H,30,31)/b14-12+
InChIKeyVXKUABRQJLRAQN-WYMLVPIESA-N
XLogP7.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-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)-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
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4128820
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-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195292
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195349
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19236845
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19211787
methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19203264
methyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19172164

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19211750) is methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is CCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is VXKUABRQJLRAQN-WYMLVPIESA-N. The full InChI is InChI=1S/C28H30ClNO5S/c1-5-6-7-15-35-22-13-11-19(16-23(22)33-3)12-14-24(31)30-27-26(28(32)34-4)25(18(2)36-27)20-9-8-10-21(29)17-20/h8-14,16-17H,5-7,15H2,1-4H3,(H,30,31)/b14-12+.
What are the key properties of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 528.07 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19211750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).