[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C32H26N2O3S — CID 3908960

IUPAC[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCCN(C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2)c1cccc2ccccc12
InChIInChI=1S/C32H26N2O3S/c1-2-34(28-15-7-10-21-9-3-4-12-24(21)28)29(35)20-37-32(36)30-25-13-5-6-14-27(25)33-31-22(16-17-26(30)31)19-23-11-8-18-38-23/h3-15,18-19H,2,16-17,20H2,1H3
InChIKeyLPSRNPGHDOMMOK-UHFFFAOYSA-N
MW518.64 g/mol
LogP7.15
Rot. Bonds6

About [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3908960) has the molecular formula C32H26N2O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3908960
Molecular FormulaC32H26N2O3S
Molecular Weight518.64 g/mol
Exact Mass518.17
IUPAC Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCCN(C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2)c1cccc2ccccc12
InChIInChI=1S/C32H26N2O3S/c1-2-34(28-15-7-10-21-9-3-4-12-24(21)28)29(35)20-37-32(36)30-25-13-5-6-14-27(25)33-31-22(16-17-26(30)31)19-23-11-8-18-38-23/h3-15,18-19H,2,16-17,20H2,1H3
InChIKeyLPSRNPGHDOMMOK-UHFFFAOYSA-N
XLogP7.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4202473
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
[2-oxo-2-(propylamino)ethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6063072
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3898319
[2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409433
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
[2-(4-butan-2-ylanilino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409439
(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3670685
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 129449737
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3908960) is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2)c1cccc2ccccc12.
What is the InChIKey of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is LPSRNPGHDOMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3S/c1-2-34(28-15-7-10-21-9-3-4-12-24(21)28)29(35)20-37-32(36)30-25-13-5-6-14-27(25)33-31-22(16-17-26(30)31)19-23-11-8-18-38-23/h3-15,18-19H,2,16-17,20H2,1H3.
What are the key properties of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3908960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).