4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine

C18H13ClFNS — CID 123278545

IUPAC4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine
SMILESCN1c2c(sc3cc(F)ccc23)C(Cl)=CC1c1ccccc1
InChIInChI=1S/C18H13ClFNS/c1-21-15(11-5-3-2-4-6-11)10-14(19)18-17(21)13-8-7-12(20)9-16(13)22-18/h2-10,15H,1H3
InChIKeyWQTVEEPROQLLLC-UHFFFAOYSA-N
MW329.83 g/mol
LogP5.81
Rot. Bonds1

About 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine

4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine (PubChem CID 123278545) has the molecular formula C18H13ClFNS and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine
PubChem CID123278545
Molecular FormulaC18H13ClFNS
Molecular Weight329.83 g/mol
Exact Mass329.04
IUPAC Name4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine
SMILESCN1c2c(sc3cc(F)ccc23)C(Cl)=CC1c1ccccc1
InChIInChI=1S/C18H13ClFNS/c1-21-15(11-5-3-2-4-6-11)10-14(19)18-17(21)13-8-7-12(20)9-16(13)22-18/h2-10,15H,1H3
InChIKeyWQTVEEPROQLLLC-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.83
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Phenyl-1-benzothiophen-3-yl)piperidine
CID 11208609
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-fluoro-3,4-dihydro-2H-quinoline
CID 71115938
N-methyl-N-phenyl-1-benzothiophen-3-amine
CID 12062347
3-(1-benzothiophen-2-yl)-N,N-dimethylaniline
CID 21315909
4-(1-Benzothiophen-2-yl)-N,N-dimethylaniline
CID 49817793
4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10619596
6-Fluoro-3-(4-fluorophenyl)-N,N-dimethylbenzo[b]thiophen-2-amine
CID 13926095
6-fluoro-N,N-dimethyl-3-phenyl-1-benzothiophen-2-amine
CID 13926097
1-(1-Benzothien-2-ylmethyl)-4-(2-fluorophenyl)piperazine
CID 10042062
1-Butyl-4-(6-fluoro-1-benzothiophen-3-yl)piperazine
CID 22373383
1-(1-Benzothiophen-3-yl)-2-(trifluoromethyl)piperidine
CID 23112420
1-Benzyl-4-(6-fluoro-1-benzothiophen-3-yl)piperazine
CID 57722525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine (CID 123278545) is 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine is CN1c2c(sc3cc(F)ccc23)C(Cl)=CC1c1ccccc1.
What is the InChIKey of 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is WQTVEEPROQLLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNS/c1-21-15(11-5-3-2-4-6-11)10-14(19)18-17(21)13-8-7-12(20)9-16(13)22-18/h2-10,15H,1H3.
What are the key properties of 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine?
4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 329.83 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-1-methyl-2-phenyl-2H-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 123278545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).