2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine

C28H17BrClNS — CID 144806140

IUPAC2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine
SMILESCc1c(-c2cc(Cl)cc(Br)c2)nc2c(sc3ccccc32)c1-c1ccc2ccccc2c1
InChIInChI=1S/C28H17BrClNS/c1-16-25(19-11-10-17-6-2-3-7-18(17)12-19)28-27(23-8-4-5-9-24(23)32-28)31-26(16)20-13-21(29)15-22(30)14-20/h2-15H,1H3
InChIKeyQNWUWFZBWVFCJT-UHFFFAOYSA-N
MW514.88 g/mol
LogP9.66
Rot. Bonds2

About 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine

2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine (PubChem CID 144806140) has the molecular formula C28H17BrClNS and a molecular weight of 514.88 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine
PubChem CID144806140
Molecular FormulaC28H17BrClNS
Molecular Weight514.88 g/mol
Exact Mass513.00
IUPAC Name2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine
SMILESCc1c(-c2cc(Cl)cc(Br)c2)nc2c(sc3ccccc32)c1-c1ccc2ccccc2c1
InChIInChI=1S/C28H17BrClNS/c1-16-25(19-11-10-17-6-2-3-7-18(17)12-19)28-27(23-8-4-5-9-24(23)32-28)31-26(16)20-13-21(29)15-22(30)14-20/h2-15H,1H3
InChIKeyQNWUWFZBWVFCJT-UHFFFAOYSA-N
XLogP9.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266122
2-(3-bromo-5-chlorophenyl)naphthalene
CID 141471222
4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266371
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
2-(3-bromophenyl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-(6-phenylnaphthalen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159017207
10-chloro-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455403
2-(3-chlorodibenzothiophen-4-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 155040144
2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 134182667
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine (CID 144806140) is 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine is Cc1c(-c2cc(Cl)cc(Br)c2)nc2c(sc3ccccc32)c1-c1ccc2ccccc2c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is QNWUWFZBWVFCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrClNS/c1-16-25(19-11-10-17-6-2-3-7-18(17)12-19)28-27(23-8-4-5-9-24(23)32-28)31-26(16)20-13-21(29)15-22(30)14-20/h2-15H,1H3.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine?
2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 514.88 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 144806140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).