[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C24H24N2O3S — CID 44825349

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2
InChIInChI=1S/C24H24N2O3S/c1-15(2)13-25-21(27)14-29-24(28)22-18-7-3-4-8-20(18)26-23-16(9-10-19(22)23)12-17-6-5-11-30-17/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)/b16-12-
InChIKeyZPXDLVQNDXZTEY-VBKFSLOCSA-N
MW420.53 g/mol
LogP4.71
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 44825349) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID44825349
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2
InChIInChI=1S/C24H24N2O3S/c1-15(2)13-25-21(27)14-29-24(28)22-18-7-3-4-8-20(18)26-23-16(9-10-19(22)23)12-17-6-5-11-30-17/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)/b16-12-
InChIKeyZPXDLVQNDXZTEY-VBKFSLOCSA-N
XLogP4.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 44825349) is [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is ZPXDLVQNDXZTEY-VBKFSLOCSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-15(2)13-25-21(27)14-29-24(28)22-18-7-3-4-8-20(18)26-23-16(9-10-19(22)23)12-17-6-5-11-30-17/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)/b16-12-.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 44825349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).