ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H17ClN2O3S — CID 1049936

IUPACethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)nc3ccccc23)sc2c1CCC2
InChIInChI=1S/C20H17ClN2O3S/c1-2-26-20(25)17-12-7-5-9-15(12)27-19(17)23-18(24)13-10-16(21)22-14-8-4-3-6-11(13)14/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,23,24)
InChIKeyMFQVKUZBECMYCB-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.87
Rot. Bonds4

About ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1049936) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1049936
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Nameethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)nc3ccccc23)sc2c1CCC2
InChIInChI=1S/C20H17ClN2O3S/c1-2-26-20(25)17-12-7-5-9-15(12)27-19(17)23-18(24)13-10-16(21)22-14-8-4-3-6-11(13)14/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,23,24)
InChIKeyMFQVKUZBECMYCB-UHFFFAOYSA-N
XLogP4.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
CID 1009130
Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
Ethyl 3-{4-chloro-8-methylthieno[3,2-C]quinoline-2-amido}benzoate
CID 16009121
Ethyl 3-[2-(5-chlorothiophen-2-YL)quinoline-4-amido]benzoate
CID 15989012
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
Ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 2163411
Ethyl 5-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2353018
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2390966
Methyl 2-{2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-YL)sulfanyl]acetamido}benzoate
CID 16007535
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 ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1049936) is ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(Cl)nc3ccccc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MFQVKUZBECMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-26-20(25)17-12-7-5-9-15(12)27-19(17)23-18(24)13-10-16(21)22-14-8-4-3-6-11(13)14/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1049936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).