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

C25H24N2O6S — CID 5045684

IUPACethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=CC(=O)Nc1scc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCC
InChIInChI=1S/C25H24N2O6S/c1-3-14-33-21-11-6-5-8-17(21)12-13-22(28)26-24-23(25(29)32-4-2)20(16-34-24)18-9-7-10-19(15-18)27(30)31/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,28)
InChIKeyVFHMISLGLIHCPP-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.94
Rot. Bonds10

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

ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 5045684) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID5045684
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Nameethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=CC(=O)Nc1scc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCC
InChIInChI=1S/C25H24N2O6S/c1-3-14-33-21-11-6-5-8-17(21)12-13-22(28)26-24-23(25(29)32-4-2)20(16-34-24)18-9-7-10-19(15-18)27(30)31/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,28)
InChIKeyVFHMISLGLIHCPP-UHFFFAOYSA-N
XLogP5.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.94
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 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045566
ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045682
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19184832
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 5045684) is ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCCOc1ccccc1C=CC(=O)Nc1scc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is VFHMISLGLIHCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-3-14-33-21-11-6-5-8-17(21)12-13-22(28)26-24-23(25(29)32-4-2)20(16-34-24)18-9-7-10-19(15-18)27(30)31/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 5045684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).