methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

C24H22N2O6S — CID 4649269

IUPACmethyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOc1ccc(-c2c(C)sc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)c2C(=O)OC)cc1
InChIInChI=1S/C24H22N2O6S/c1-4-32-19-11-9-17(10-12-19)21-15(2)33-23(22(21)24(28)31-3)25-20(27)13-8-16-6-5-7-18(14-16)26(29)30/h5-14H,4H2,1-3H3,(H,25,27)
InChIKeyPTJULUZHHCIIBG-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.47
Rot. Bonds8

About methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 4649269) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID4649269
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Namemethyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOc1ccc(-c2c(C)sc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)c2C(=O)OC)cc1
InChIInChI=1S/C24H22N2O6S/c1-4-32-19-11-9-17(10-12-19)21-15(2)33-23(22(21)24(28)31-3)25-20(27)13-8-16-6-5-7-18(14-16)26(29)30/h5-14H,4H2,1-3H3,(H,25,27)
InChIKeyPTJULUZHHCIIBG-UHFFFAOYSA-N
XLogP5.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195437
propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6041921
methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19199792
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-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195292
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001257
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3702145

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 4649269) is methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCOc1ccc(-c2c(C)sc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is PTJULUZHHCIIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-4-32-19-11-9-17(10-12-19)21-15(2)33-23(22(21)24(28)31-3)25-20(27)13-8-16-6-5-7-18(14-16)26(29)30/h5-14H,4H2,1-3H3,(H,25,27).
What are the key properties of methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4649269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).