[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

C22H20N2O5S — CID 5171082

IUPAC[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC2
InChIInChI=1S/C22H20N2O5S/c1-2-28-22(27)19-14-7-5-9-17(14)30-20(19)24-18(25)12-29-21(26)16-11-10-13-6-3-4-8-15(13)23-16/h3-4,6,8,10-11H,2,5,7,9,12H2,1H3,(H,24,25)
InChIKeyKVXGECSTLFFIDE-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.76
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 5171082) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID5171082
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC2
InChIInChI=1S/C22H20N2O5S/c1-2-28-22(27)19-14-7-5-9-17(14)30-20(19)24-18(25)12-29-21(26)16-11-10-13-6-3-4-8-15(13)23-16/h3-4,6,8,10-11H,2,5,7,9,12H2,1H3,(H,24,25)
InChIKeyKVXGECSTLFFIDE-UHFFFAOYSA-N
XLogP3.76
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
[2-[(2-Ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3998265
[2-(butylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5978544
[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944935
(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945244
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5021509
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945266
[2-(butylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 44825348
Methyl 2-[2-(4-methyl(2-quinolylthio))acetylamino]-4-(2-thienyl)thiophene-3-ca rboxylate
CID 1761573
Ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2241340

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (CID 5171082) is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is KVXGECSTLFFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-2-28-22(27)19-14-7-5-9-17(14)30-20(19)24-18(25)12-29-21(26)16-11-10-13-6-3-4-8-15(13)23-16/h3-4,6,8,10-11H,2,5,7,9,12H2,1H3,(H,24,25).
What are the key properties of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 5171082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).