2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide

C22H23ClN3OS+ — CID 4574005

IUPAC2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCC[NH+]1CCCC1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C22H22ClN3OS/c23-16-6-5-7-17(14-16)28-21-15-19(18-8-1-2-9-20(18)25-21)22(27)24-10-13-26-11-3-4-12-26/h1-2,5-9,14-15H,3-4,10-13H2,(H,24,27)/p+1
InChIKeyBQHUPHLYIFJLFH-UHFFFAOYSA-O
MW412.97 g/mol
LogP3.45
Rot. Bonds6

About 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide

2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide (PubChem CID 4574005) has the molecular formula C22H23ClN3OS+ and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide
PubChem CID4574005
Molecular FormulaC22H23ClN3OS+
Molecular Weight412.97 g/mol
Exact Mass412.12
IUPAC Name2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCC[NH+]1CCCC1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C22H22ClN3OS/c23-16-6-5-7-17(14-16)28-21-15-19(18-8-1-2-9-20(18)25-21)22(27)24-10-13-26-11-3-4-12-26/h1-2,5-9,14-15H,3-4,10-13H2,(H,24,27)/p+1
InChIKeyBQHUPHLYIFJLFH-UHFFFAOYSA-O
XLogP3.45
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(diethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2052939
N-[(3-chlorophenyl)methyl]-2-methylquinoline-4-carboxamide
CID 2088463
2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide
CID 39902825
N-[3-(dimethylamino)propyl]-2-(thiophen-2-yl)quinoline-4-carboxamide
CID 2090061
N-[2-(dimethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2351889
9-chloro-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 6619646
4-chloro-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-c]quinoline-2-carboxamide
CID 6622499
2-phenyl-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 42749406
N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 42749430
N-[2-(diethylamino)ethyl]-2-thiophen-3-ylquinoline-4-carboxamide
CID 155511608
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 155536571
2-(5-Chloro-2-thienyl)-4-[(4-ethyl-1-piperazinyl)carbonyl]quinoline
CID 1223084

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide (CID 4574005) is 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide is O=C(NCC[NH+]1CCCC1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide?
The InChIKey is BQHUPHLYIFJLFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClN3OS/c23-16-6-5-7-17(14-16)28-21-15-19(18-8-1-2-9-20(18)25-21)22(27)24-10-13-26-11-3-4-12-26/h1-2,5-9,14-15H,3-4,10-13H2,(H,24,27)/p+1.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide?
2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide has a molecular weight of 412.97 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 4574005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).