6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline

C17H12ClNO2S — CID 4117984

IUPAC6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline
SMILESCOc1ccc2c(nc(Cl)c3sc4ccccc4c32)c1OC
InChIInChI=1S/C17H12ClNO2S/c1-20-11-8-7-10-13-9-5-3-4-6-12(9)22-16(13)17(18)19-14(10)15(11)21-2/h3-8H,1-2H3
InChIKeyRDBJZJJLELAFHC-UHFFFAOYSA-N
MW329.81 g/mol
LogP5.27
Rot. Bonds2

About 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline

6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline (PubChem CID 4117984) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline
PubChem CID4117984
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Name6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline
SMILESCOc1ccc2c(nc(Cl)c3sc4ccccc4c32)c1OC
InChIInChI=1S/C17H12ClNO2S/c1-20-11-8-7-10-13-9-5-3-4-6-12(9)22-16(13)17(18)19-14(10)15(11)21-2/h3-8H,1-2H3
InChIKeyRDBJZJJLELAFHC-UHFFFAOYSA-N
XLogP5.27
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.81
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline (CID 4117984) is 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline is COc1ccc2c(nc(Cl)c3sc4ccccc4c32)c1OC.
What is the InChIKey of 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is RDBJZJJLELAFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c1-20-11-8-7-10-13-9-5-3-4-6-12(9)22-16(13)17(18)19-14(10)15(11)21-2/h3-8H,1-2H3.
What are the key properties of 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline?
6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 329.81 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dimethoxy-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 4117984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).