3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline

C21H18ClN3OS — CID 18288579

IUPAC3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline
SMILESCOc1cccc(-n2ccnc2SCc2nc3ccccc3c(C)c2Cl)c1
InChIInChI=1S/C21H18ClN3OS/c1-14-17-8-3-4-9-18(17)24-19(20(14)22)13-27-21-23-10-11-25(21)15-6-5-7-16(12-15)26-2/h3-12H,13H2,1-2H3
InChIKeyDDSAHXUQOYMIRE-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.68
Rot. Bonds5

About 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline

3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline (PubChem CID 18288579) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline.

Molecular Properties

Compound Name3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline
PubChem CID18288579
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline
SMILESCOc1cccc(-n2ccnc2SCc2nc3ccccc3c(C)c2Cl)c1
InChIInChI=1S/C21H18ClN3OS/c1-14-17-8-3-4-9-18(17)24-19(20(14)22)13-27-21-23-10-11-25(21)15-6-5-7-16(12-15)26-2/h3-12H,13H2,1-2H3
InChIKeyDDSAHXUQOYMIRE-UHFFFAOYSA-N
XLogP5.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Methoxyphenyl)-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196153
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
CID 16238992
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((1-(3-methoxyphenyl)-1H-imidazol-2-yl)thio)ethanone
CID 3493315
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 2259375
[2-Chloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(1,3-thiazol-5-yl)methanol
CID 74220815
4-Desmethoxy-4-chloro Omeprazole Sulfide
CID 9797740
4-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline
CID 10503809
2-[[1-(4-Methoxyphenyl)imidazol-2-yl]sulfanylmethyl]quinazolin-4-amine
CID 17533999
7-Methoxy-2-(((6-methylimidazo[1,2-a]pyridin-2-yl)methyl)thio)-4-(trifluoromethyl)quinoline
CID 18590163
1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-4-(4-methoxyphenyl)imidazol-2-amine
CID 118716236
2-(cyclohexylmethylsulfanyl)-N-(3-methoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 168299746
7-chloro-N-[2-[5-(4-methoxyphenyl)imidazol-1-yl]ethyl]quinolin-4-amine
CID 172443565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline?
The IUPAC name of 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline (CID 18288579) is 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline.
What is the SMILES notation for 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline?
The canonical SMILES for 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline is COc1cccc(-n2ccnc2SCc2nc3ccccc3c(C)c2Cl)c1.
What is the InChIKey of 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline?
The InChIKey is DDSAHXUQOYMIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-14-17-8-3-4-9-18(17)24-19(20(14)22)13-27-21-23-10-11-25(21)15-6-5-7-16(12-15)26-2/h3-12H,13H2,1-2H3.
What are the key properties of 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline?
3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline has a molecular weight of 395.92 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-4-methylquinoline is sourced from PubChem (CID 18288579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).