ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

C19H17NO5S — CID 5079417

IUPACethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17NO5S/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3
InChIKeyXHZUCXYTXLIPDT-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.98
Rot. Bonds5

About ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 5079417) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID5079417
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Nameethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17NO5S/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3
InChIKeyXHZUCXYTXLIPDT-UHFFFAOYSA-N
XLogP3.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
CID 118721372
Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4005822
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
Ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate
CID 134838019
Ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate
CID 134918405
trans-diethyl (2S,3R)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarboxylate
CID 176429295
diethyl (2R,3R)-5-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)thiane-4,4-dicarboxylate
CID 176429296
Propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2906198
Ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2916725
2-(Ethylsulfanyl)ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2916988
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 5079417) is ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is XHZUCXYTXLIPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3.
What are the key properties of ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-nitrophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5079417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).