1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C25H14F3NOS — CID 163689928

IUPAC1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1ccc2c(c1)oc1c(-c3nccc4c3sc3cc(C(F)(F)F)ccc34)cccc12
InChIInChI=1S/C25H14F3NOS/c1-13-5-7-15-17-3-2-4-19(23(17)30-20(15)11-13)22-24-18(9-10-29-22)16-8-6-14(25(26,27)28)12-21(16)31-24/h2-12H,1H3
InChIKeyOBNPMROZCBUUJO-UHFFFAOYSA-N
MW433.45 g/mol
LogP8.34
Rot. Bonds1

About 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 163689928) has the molecular formula C25H14F3NOS and a molecular weight of 433.45 g/mol. Its IUPAC name is 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID163689928
Molecular FormulaC25H14F3NOS
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC Name1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1ccc2c(c1)oc1c(-c3nccc4c3sc3cc(C(F)(F)F)ccc34)cccc12
InChIInChI=1S/C25H14F3NOS/c1-13-5-7-15-17-3-2-4-19(23(17)30-20(15)11-13)22-24-18(9-10-29-22)16-8-6-14(25(26,27)28)12-21(16)31-24/h2-12H,1H3
InChIKeyOBNPMROZCBUUJO-UHFFFAOYSA-N
XLogP8.34
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 163689928) is 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1ccc2c(c1)oc1c(-c3nccc4c3sc3cc(C(F)(F)F)ccc34)cccc12.
What is the InChIKey of 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is OBNPMROZCBUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3NOS/c1-13-5-7-15-17-3-2-4-19(23(17)30-20(15)11-13)22-24-18(9-10-29-22)16-8-6-14(25(26,27)28)12-21(16)31-24/h2-12H,1H3.
What are the key properties of 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 433.45 g/mol, XLogP of 8.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyldibenzofuran-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 163689928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).