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

C24H19BrN2O4S — CID 19227365

IUPACmethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2OC)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O4S/c1-14-20(15-8-10-18(25)11-9-15)21(24(29)31-3)23(32-14)27-22(28)17(13-26)12-16-6-4-5-7-19(16)30-2/h4-12H,1-3H3,(H,27,28)/b17-12+
InChIKeyCTINZXVEUHBXDU-SFQUDFHCSA-N
MW511.40 g/mol
LogP5.83
Rot. Bonds6

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

methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19227365) has the molecular formula C24H19BrN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19227365
Molecular FormulaC24H19BrN2O4S
Molecular Weight511.40 g/mol
Exact Mass510.02
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2OC)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O4S/c1-14-20(15-8-10-18(25)11-9-15)21(24(29)31-3)23(32-14)27-22(28)17(13-26)12-16-6-4-5-7-19(16)30-2/h4-12H,1-3H3,(H,27,28)/b17-12+
InChIKeyCTINZXVEUHBXDU-SFQUDFHCSA-N
XLogP5.83
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.83
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'}

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Related Compounds

methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227381
methyl 2-[[(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2238948
methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199823
(E)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195581
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195587
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
ethyl 2-[[(E)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249413
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19227365) is methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2OC)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is CTINZXVEUHBXDU-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H19BrN2O4S/c1-14-20(15-8-10-18(25)11-9-15)21(24(29)31-3)23(32-14)27-22(28)17(13-26)12-16-6-4-5-7-19(16)30-2/h4-12H,1-3H3,(H,27,28)/b17-12+.
What are the key properties of methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 511.40 g/mol, XLogP of 5.83, 6 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-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19227365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).