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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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).