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

C26H23BrN2O4S — CID 19227381

IUPACmethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(-c3ccc(Br)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C26H23BrN2O4S/c1-4-13-33-21-11-5-17(6-12-21)14-19(15-28)24(30)29-25-23(26(31)32-3)22(16(2)34-25)18-7-9-20(27)10-8-18/h5-12,14H,4,13H2,1-3H3,(H,29,30)/b19-14+
InChIKeySPZIPVTUHHLWIZ-XMHGGMMESA-N
MW539.45 g/mol
LogP6.61
Rot. Bonds8

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

methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19227381) has the molecular formula C26H23BrN2O4S and a molecular weight of 539.45 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19227381
Molecular FormulaC26H23BrN2O4S
Molecular Weight539.45 g/mol
Exact Mass538.06
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(-c3ccc(Br)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C26H23BrN2O4S/c1-4-13-33-21-11-5-17(6-12-21)14-19(15-28)24(30)29-25-23(26(31)32-3)22(16(2)34-25)18-7-9-20(27)10-8-18/h5-12,14H,4,13H2,1-3H3,(H,29,30)/b19-14+
InChIKeySPZIPVTUHHLWIZ-XMHGGMMESA-N
XLogP6.61
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)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 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199823
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227365
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173
dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19175234
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3823572
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19227381) is methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is CCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(-c3ccc(Br)cc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is SPZIPVTUHHLWIZ-XMHGGMMESA-N. The full InChI is InChI=1S/C26H23BrN2O4S/c1-4-13-33-21-11-5-17(6-12-21)14-19(15-28)24(30)29-25-23(26(31)32-3)22(16(2)34-25)18-7-9-20(27)10-8-18/h5-12,14H,4,13H2,1-3H3,(H,29,30)/b19-14+.
What are the key properties of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 539.45 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19227381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).