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

C25H26N2O5S2 — CID 2916988

IUPAC2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N2O5S2/c1-3-33-11-9-32-25(29)22-15(2)26-19-13-17(21-8-5-10-34-21)14-20(28)24(19)23(22)16-6-4-7-18(12-16)27(30)31/h4-8,10,12,17,23,26H,3,9,11,13-14H2,1-2H3
InChIKeySOTPHDAWMWIEOH-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.31
Rot. Bonds8

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

2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2916988) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2916988
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N2O5S2/c1-3-33-11-9-32-25(29)22-15(2)26-19-13-17(21-8-5-10-34-21)14-20(28)24(19)23(22)16-6-4-7-18(12-16)27(30)31/h4-8,10,12,17,23,26H,3,9,11,13-14H2,1-2H3
InChIKeySOTPHDAWMWIEOH-UHFFFAOYSA-N
XLogP5.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 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-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2916988) is 2-ethylsulfanylethyl 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-ethylsulfanylethyl 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-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is SOTPHDAWMWIEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-3-33-11-9-32-25(29)22-15(2)26-19-13-17(21-8-5-10-34-21)14-20(28)24(19)23(22)16-6-4-7-18(12-16)27(30)31/h4-8,10,12,17,23,26H,3,9,11,13-14H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethylsulfanylethyl 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 498.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 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 2916988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).