naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H21NO2S — CID 4619663

IUPACnaphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2
InChIInChI=1S/C29H21NO2S/c31-29(32-18-21-9-5-8-19-7-1-2-11-23(19)21)27-24-12-3-4-13-26(24)30-28-20(14-15-25(27)28)17-22-10-6-16-33-22/h1-13,16-17H,14-15,18H2
InChIKeyGJRYHFFXMDPOKH-UHFFFAOYSA-N
MW447.56 g/mol
LogP7.29
Rot. Bonds4

About naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4619663) has the molecular formula C29H21NO2S and a molecular weight of 447.56 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID4619663
Molecular FormulaC29H21NO2S
Molecular Weight447.56 g/mol
Exact Mass447.13
IUPAC Namenaphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2
InChIInChI=1S/C29H21NO2S/c31-29(32-18-21-9-5-8-19-7-1-2-11-23(19)21)27-24-12-3-4-13-26(24)30-28-20(14-15-25(27)28)17-22-10-6-16-33-22/h1-13,16-17H,14-15,18H2
InChIKeyGJRYHFFXMDPOKH-UHFFFAOYSA-N
XLogP7.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3670685
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3908960
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3898319
(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
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 40786351
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4202473
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444
2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3276166

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4619663) is naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1cccc2ccccc12)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2.
What is the InChIKey of naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is GJRYHFFXMDPOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO2S/c31-29(32-18-21-9-5-8-19-7-1-2-11-23(19)21)27-24-12-3-4-13-26(24)30-28-20(14-15-25(27)28)17-22-10-6-16-33-22/h1-13,16-17H,14-15,18H2.
What are the key properties of naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4619663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).