1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine

C18H12ClNS — CID 171439174

IUPAC1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(-c2ccccc2)ccc2c1sc1c(Cl)nccc12
InChIInChI=1S/C18H12ClNS/c1-11-13(12-5-3-2-4-6-12)7-8-14-15-9-10-20-18(19)17(15)21-16(11)14/h2-10H,1H3
InChIKeyVJNKEDVERXMQON-UHFFFAOYSA-N
MW309.82 g/mol
LogP6.08
Rot. Bonds1

About 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine

1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 171439174) has the molecular formula C18H12ClNS and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine
PubChem CID171439174
Molecular FormulaC18H12ClNS
Molecular Weight309.82 g/mol
Exact Mass309.04
IUPAC Name1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(-c2ccccc2)ccc2c1sc1c(Cl)nccc12
InChIInChI=1S/C18H12ClNS/c1-11-13(12-5-3-2-4-6-12)7-8-14-15-9-10-20-18(19)17(15)21-16(11)14/h2-10H,1H3
InChIKeyVJNKEDVERXMQON-UHFFFAOYSA-N
XLogP6.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.82
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460308
8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine
CID 168745071
1-[2-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101157
2-chloro-4-phenyl-3-pyridin-2-ylpyridine
CID 174953397
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
1,9-dideuterio-4-methyl-3-phenyldibenzothiophene
CID 172513626
2-(6,9-diphenyldibenzothiophen-4-yl)-4-methylpyridine
CID 166577291
(2-chloro-4-phenyl-3-pyridinyl)methanamine
CID 82675762
15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168721207
4-chloro-7-phenyl-1,10-phenanthroline
CID 171832712
5-chloro-2-phenyl-1,6-naphthyridine
CID 97181185
4-chloro-2-methyl-5-phenylpyrimidine
CID 19917991

Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine (CID 171439174) is 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine is Cc1c(-c2ccccc2)ccc2c1sc1c(Cl)nccc12.
What is the InChIKey of 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is VJNKEDVERXMQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNS/c1-11-13(12-5-3-2-4-6-12)7-8-14-15-9-10-20-18(19)17(15)21-16(11)14/h2-10H,1H3.
What are the key properties of 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine?
1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 309.82 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 171439174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).