6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline

C21H14BrNS — CID 144984387

IUPAC6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline
SMILESBrC1C=CC=C(c2nc3ccccc3c3sc4ccccc4c23)C1
InChIInChI=1S/C21H14BrNS/c22-14-7-5-6-13(12-14)20-19-16-9-2-4-11-18(16)24-21(19)15-8-1-3-10-17(15)23-20/h1-11,14H,12H2
InChIKeyKVCDAKBPHUAOIH-UHFFFAOYSA-N
MW392.32 g/mol
LogP6.71
Rot. Bonds1

About 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline

6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline (PubChem CID 144984387) has the molecular formula C21H14BrNS and a molecular weight of 392.32 g/mol. Its IUPAC name is 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline
PubChem CID144984387
Molecular FormulaC21H14BrNS
Molecular Weight392.32 g/mol
Exact Mass391.00
IUPAC Name6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline
SMILESBrC1C=CC=C(c2nc3ccccc3c3sc4ccccc4c23)C1
InChIInChI=1S/C21H14BrNS/c22-14-7-5-6-13(12-14)20-19-16-9-2-4-11-18(16)24-21(19)15-8-1-3-10-17(15)23-20/h1-11,14H,12H2
InChIKeyKVCDAKBPHUAOIH-UHFFFAOYSA-N
XLogP6.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dibromophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129086165
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
6-(3-diphenylphosphorylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134322
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
2-bromo-1,2-dihydrodibenzothiophene
CID 135176935
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline (CID 144984387) is 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline is BrC1C=CC=C(c2nc3ccccc3c3sc4ccccc4c23)C1.
What is the InChIKey of 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is KVCDAKBPHUAOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNS/c22-14-7-5-6-13(12-14)20-19-16-9-2-4-11-18(16)24-21(19)15-8-1-3-10-17(15)23-20/h1-11,14H,12H2.
What are the key properties of 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline?
6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 392.32 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromocyclohexa-1,3-dien-1-yl)-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 144984387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).