2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H26N2O5S — CID 4005822

IUPAC2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C25H26N2O5S/c1-14(2)13-32-25(29)22-15(3)26-19-11-17(21-8-5-9-33-21)12-20(28)24(19)23(22)16-6-4-7-18(10-16)27(30)31/h4-10,14,17,23,26H,11-13H2,1-3H3
InChIKeyJVPCUOXKHZDKPG-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.22
Rot. Bonds6

About 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4005822) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4005822
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C25H26N2O5S/c1-14(2)13-32-25(29)22-15(3)26-19-11-17(21-8-5-9-33-21)12-20(28)24(19)23(22)16-6-4-7-18(10-16)27(30)31/h4-10,14,17,23,26H,11-13H2,1-3H3
InChIKeyJVPCUOXKHZDKPG-UHFFFAOYSA-N
XLogP5.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3822672
Diethyl 4-(5-(hydroxy(oxido)amino)-2-thienyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 330513
Ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
CID 15050329
Ethyl 2-(benzenesulfinylmethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 44311861
2,6-Dimethyl-4-(2-methylsulfanyl-5-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 13755648
Dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227420
3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888042
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 4-(4-(methylthio)phenyl)-3-butenyl ester
CID 6447856
Bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227462
Ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2845071
S-312-d
CID 189723
(2,2-Dimethyl-1,3-oxathiolan-5-yl)methyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3065797

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4005822) is 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JVPCUOXKHZDKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-14(2)13-32-25(29)22-15(3)26-19-11-17(21-8-5-9-33-21)12-20(28)24(19)23(22)16-6-4-7-18(10-16)27(30)31/h4-10,14,17,23,26H,11-13H2,1-3H3.
What are the key properties of 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4005822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).