ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate

C23H20N2O5S — CID 5179461

IUPACethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccccc2)sc(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-3-30-23(27)21-20(17-10-12-18(13-11-17)25(28)29)15(2)31-22(21)24-19(26)14-9-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyNAJMAZNTSLIJNK-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.46
Rot. Bonds7

About ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate

ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate (PubChem CID 5179461) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
PubChem CID5179461
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Nameethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccccc2)sc(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-3-30-23(27)21-20(17-10-12-18(13-11-17)25(28)29)15(2)31-22(21)24-19(26)14-9-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyNAJMAZNTSLIJNK-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 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195437
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195292
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4649269
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195349
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 84560416
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7521084
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19236845

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate (CID 5179461) is ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccccc2)sc(C)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate?
The InChIKey is NAJMAZNTSLIJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-3-30-23(27)21-20(17-10-12-18(13-11-17)25(28)29)15(2)31-22(21)24-19(26)14-9-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate?
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-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 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 5179461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).