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

C26H26FNO3S — CID 2917059

IUPACcyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(F)c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C26H26FNO3S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(27)12-16)25-20(28-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,28H,2-3,8-9,13-14H2,1H3
InChIKeyUPLNYDVMBKHCPY-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.73
Rot. Bonds4

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

cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2917059) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2917059
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Namecyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(F)c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C26H26FNO3S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(27)12-16)25-20(28-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,28H,2-3,8-9,13-14H2,1H3
InChIKeyUPLNYDVMBKHCPY-UHFFFAOYSA-N
XLogP5.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2917059) is cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2cccc(F)c2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is UPLNYDVMBKHCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(27)12-16)25-20(28-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,28H,2-3,8-9,13-14H2,1H3.
What are the key properties of cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2917059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).