2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C26H28N2O6S — CID 5194171

IUPAC2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCOC(C)C
InChIInChI=1S/C26H28N2O6S/c1-15(2)33-9-10-34-26(30)23-16(3)27-20-13-18(22-8-5-11-35-22)14-21(29)25(20)24(23)17-6-4-7-19(12-17)28(31)32/h4-8,11-12,15,18,23-24,27H,3,9-10,13-14H2,1-2H3
InChIKeyPPDZVXHWGOZPCY-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.84
Rot. Bonds8

About 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 5194171) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID5194171
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCOC(C)C
InChIInChI=1S/C26H28N2O6S/c1-15(2)33-9-10-34-26(30)23-16(3)27-20-13-18(22-8-5-11-35-22)14-21(29)25(20)24(23)17-6-4-7-19(12-17)28(31)32/h4-8,11-12,15,18,23-24,27H,3,9-10,13-14H2,1-2H3
InChIKeyPPDZVXHWGOZPCY-UHFFFAOYSA-N
XLogP4.84
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4752217
2-phenylethyl 2-methylidene-5-oxo-4,7-dithiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3587726
methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3372359
benzyl 4-(1,3-benzodioxol-5-yl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4752334
propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3617839
methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4057073
ethyl (4R,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314608
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4754764
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
2-[(4R,7S)-3-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 136899090
(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913385

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 5194171) is 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCOC(C)C.
What is the InChIKey of 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is PPDZVXHWGOZPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-15(2)33-9-10-34-26(30)23-16(3)27-20-13-18(22-8-5-11-35-22)14-21(29)25(20)24(23)17-6-4-7-19(12-17)28(31)32/h4-8,11-12,15,18,23-24,27H,3,9-10,13-14H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 5194171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).