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

C23H22N2O5S — CID 2916725

IUPACethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O5S/c1-3-30-23(27)20-13(2)24-17-11-15(19-8-5-9-31-19)12-18(26)22(17)21(20)14-6-4-7-16(10-14)25(28)29/h4-10,15,21,24H,3,11-12H2,1-2H3
InChIKeyCXSFVGBSEYONIX-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.58
Rot. Bonds5

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

ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2916725) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2916725
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Nameethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O5S/c1-3-30-23(27)20-13(2)24-17-11-15(19-8-5-9-31-19)12-18(26)22(17)21(20)14-6-4-7-16(10-14)25(28)29/h4-10,15,21,24H,3,11-12H2,1-2H3
InChIKeyCXSFVGBSEYONIX-UHFFFAOYSA-N
XLogP4.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.58
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 ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2916725) is ethyl 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 ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CXSFVGBSEYONIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-30-23(27)20-13(2)24-17-11-15(19-8-5-9-31-19)12-18(26)22(17)21(20)14-6-4-7-16(10-14)25(28)29/h4-10,15,21,24H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 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 438.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 2916725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).