N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide

C21H24ClN3OS — CID 15987882

IUPACN-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
SMILESCCCCN(C)CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C21H24ClN3OS/c1-3-4-12-25(2)13-11-23-21(26)16-14-18(19-9-10-20(22)27-19)24-17-8-6-5-7-15(16)17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26)
InChIKeyDZFWWAVPDDTZTO-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.08
Rot. Bonds8

About N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide

N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide (PubChem CID 15987882) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
PubChem CID15987882
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
SMILESCCCCN(C)CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C21H24ClN3OS/c1-3-4-12-25(2)13-11-23-21(26)16-14-18(19-9-10-20(22)27-19)24-17-8-6-5-7-15(16)17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26)
InChIKeyDZFWWAVPDDTZTO-UHFFFAOYSA-N
XLogP5.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 15991547
1-(5-{[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl}thien-2-yl)-2,2,2-trifluoroethanone
CID 10906285
3,4-dihydro-2-quinolone (DHQ) derivative, 8
CID 10024898
2-chloro-N-(1-[2-(methylthio)ethyl]-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6h-thieno[2,3-b]pyrrole-5-carboxamide
CID 10047731
2-chloro-N-{1-[2-(methylcarbamoyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl}-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 10094246
2-chloro-N-{1-[(dimethylcarbamoyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl}-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 10410468
2-chloro-N-{1-[(methylcarbamoyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl}-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 10432087
2-Chloro-N-[1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 10476254
1-{[(5-chlorothiophen-2-yl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801159
1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801160
2-chloro-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 21906847
2-Chloro-5-[N-(2-oxo-1,2,3,4-tetrahydroquinol-3-yl)carbamoyl]-6H-thieno[2,3-b]pyrrole
CID 21906861

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide (CID 15987882) is N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide is CCCCN(C)CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
The InChIKey is DZFWWAVPDDTZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-3-4-12-25(2)13-11-23-21(26)16-14-18(19-9-10-20(22)27-19)24-17-8-6-5-7-15(16)17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26).
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 401.96 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 15987882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).