7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline

C17H12ClN3S — CID 19075129

IUPAC7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline
SMILESClc1ccnc2cc(CSc3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C17H12ClN3S/c18-13-7-8-19-16-9-11(5-6-12(13)16)10-22-17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21)
InChIKeyKJFXHTHUIRDWAD-UHFFFAOYSA-N
MW325.82 g/mol
LogP5.06
Rot. Bonds3

About 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline

7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline (PubChem CID 19075129) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline
PubChem CID19075129
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline
SMILESClc1ccnc2cc(CSc3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C17H12ClN3S/c18-13-7-8-19-16-9-11(5-6-12(13)16)10-22-17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21)
InChIKeyKJFXHTHUIRDWAD-UHFFFAOYSA-N
XLogP5.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 54362469
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline
CID 19866676
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
4-chloro-7-[(4-chloroquinolin-7-yl)methoxymethyl]quinoline
CID 22054612
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 747420

Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline?
The IUPAC name of 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline (CID 19075129) is 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline.
What is the SMILES notation for 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline?
The canonical SMILES for 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline is Clc1ccnc2cc(CSc3nc4ccccc4[nH]3)ccc12.
What is the InChIKey of 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline?
The InChIKey is KJFXHTHUIRDWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c18-13-7-8-19-16-9-11(5-6-12(13)16)10-22-17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21).
What are the key properties of 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline?
7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline has a molecular weight of 325.82 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline is sourced from PubChem (CID 19075129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).