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

C24H24N2O5S — CID 2906198

IUPACpropan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C24H24N2O5S/c1-13(2)31-24(28)21-14(3)25-18-11-16(20-8-5-9-32-20)12-19(27)23(18)22(21)15-6-4-7-17(10-15)26(29)30/h4-10,13,16,22,25H,11-12H2,1-3H3
InChIKeyOLJMLEWBWNCCTG-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.97
Rot. Bonds5

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

propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2906198) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2906198
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namepropan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C24H24N2O5S/c1-13(2)31-24(28)21-14(3)25-18-11-16(20-8-5-9-32-20)12-19(27)23(18)22(21)15-6-4-7-17(10-15)26(29)30/h4-10,13,16,22,25H,11-12H2,1-3H3
InChIKeyOLJMLEWBWNCCTG-UHFFFAOYSA-N
XLogP4.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2906198) is propan-2-yl 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 propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 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)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is OLJMLEWBWNCCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-13(2)31-24(28)21-14(3)25-18-11-16(20-8-5-9-32-20)12-19(27)23(18)22(21)15-6-4-7-17(10-15)26(29)30/h4-10,13,16,22,25H,11-12H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 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 452.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 2906198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).