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

C25H26FNO3S — CID 2916781

IUPAC2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C25H26FNO3S/c1-14(2)13-30-25(29)22-15(3)27-19-11-17(21-5-4-10-31-21)12-20(28)24(19)23(22)16-6-8-18(26)9-7-16/h4-10,14,17,23,27H,11-13H2,1-3H3
InChIKeyCYRJXPPPAOQGQD-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.45
Rot. Bonds5

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

2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2916781) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2916781
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C25H26FNO3S/c1-14(2)13-30-25(29)22-15(3)27-19-11-17(21-5-4-10-31-21)12-20(28)24(19)23(22)16-6-8-18(26)9-7-16/h4-10,14,17,23,27H,11-13H2,1-3H3
InChIKeyCYRJXPPPAOQGQD-UHFFFAOYSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2916781) is 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CYRJXPPPAOQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-14(2)13-30-25(29)22-15(3)27-19-11-17(21-5-4-10-31-21)12-20(28)24(19)23(22)16-6-8-18(26)9-7-16/h4-10,14,17,23,27H,11-13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2916781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).