ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

C23H20N2O5S — CID 4095036

IUPACethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-3-30-23(27)21-19(17-9-4-15(2)5-10-17)14-31-22(21)24-20(26)13-8-16-6-11-18(12-7-16)25(28)29/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyFPPYNVYUKNHKSV-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.46
Rot. Bonds7

About ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 4095036) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID4095036
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Nameethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-3-30-23(27)21-19(17-9-4-15(2)5-10-17)14-31-22(21)24-20(26)13-8-16-6-11-18(12-7-16)25(28)29/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyFPPYNVYUKNHKSV-UHFFFAOYSA-N
XLogP5.46
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 ≤ 55.46
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

ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6062642
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 4095036) is ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is FPPYNVYUKNHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-3-30-23(27)21-19(17-9-4-15(2)5-10-17)14-31-22(21)24-20(26)13-8-16-6-11-18(12-7-16)25(28)29/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4095036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).