(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C25H17ClFNO2S — CID 3670685

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2
InChIInChI=1S/C25H17ClFNO2S/c26-20-7-3-8-21(27)19(20)14-30-25(29)23-17-6-1-2-9-22(17)28-24-15(10-11-18(23)24)13-16-5-4-12-31-16/h1-9,12-13H,10-11,14H2
InChIKeyPEYCRMGPQQVVNY-UHFFFAOYSA-N
MW449.93 g/mol
LogP6.93
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3670685) has the molecular formula C25H17ClFNO2S and a molecular weight of 449.93 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3670685
Molecular FormulaC25H17ClFNO2S
Molecular Weight449.93 g/mol
Exact Mass449.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2
InChIInChI=1S/C25H17ClFNO2S/c26-20-7-3-8-21(27)19(20)14-30-25(29)23-17-6-1-2-9-22(17)28-24-15(10-11-18(23)24)13-16-5-4-12-31-16/h1-9,12-13H,10-11,14H2
InChIKeyPEYCRMGPQQVVNY-UHFFFAOYSA-N
XLogP6.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4022315
(2-chloro-6-fluorophenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3373287
2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3276166
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3898319
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3908960
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3429530
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
[2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409433
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4683209
3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 71898615
2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661945

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3670685) is (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1c(F)cccc1Cl)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is PEYCRMGPQQVVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFNO2S/c26-20-7-3-8-21(27)19(20)14-30-25(29)23-17-6-1-2-9-22(17)28-24-15(10-11-18(23)24)13-16-5-4-12-31-16/h1-9,12-13H,10-11,14H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 449.93 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3670685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).