methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C23H20N2O5S — CID 19199792

IUPACmethyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)cc1
InChIInChI=1S/C23H20N2O5S/c1-3-15-7-10-17(11-8-15)19-14-31-22(21(19)23(27)30-2)24-20(26)12-9-16-5-4-6-18(13-16)25(28)29/h4-14H,3H2,1-2H3,(H,24,26)/b12-9+
InChIKeyRIEMMUPSZPFRRC-FMIVXFBMSA-N
MW436.49 g/mol
LogP5.32
Rot. Bonds7

About methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 19199792) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID19199792
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namemethyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)cc1
InChIInChI=1S/C23H20N2O5S/c1-3-15-7-10-17(11-8-15)19-14-31-22(21(19)23(27)30-2)24-20(26)12-9-16-5-4-6-18(13-16)25(28)29/h4-14H,3H2,1-2H3,(H,24,26)/b12-9+
InChIKeyRIEMMUPSZPFRRC-FMIVXFBMSA-N
XLogP5.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6062642
methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199796
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4649269
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19184832
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 19199792) is methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is RIEMMUPSZPFRRC-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-3-15-7-10-17(11-8-15)19-14-31-22(21(19)23(27)30-2)24-20(26)12-9-16-5-4-6-18(13-16)25(28)29/h4-14H,3H2,1-2H3,(H,24,26)/b12-9+.
What are the key properties of methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19199792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).