2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine

C19H11NOS — CID 168829507

IUPAC2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine
SMILES[2H]c1nc(-c2cccc3c2oc2c3ccc3ccsc32)c([2H])c([2H])c1[2H]
InChIInChI=1S/C19H11NOS/c1-2-10-20-16(6-1)15-5-3-4-13-14-8-7-12-9-11-22-19(12)18(14)21-17(13)15/h1-11H/i1D,2D,6D,10D
InChIKeyXLAKEPPGECJWQI-VDPMVKIPSA-N
MW305.39 g/mol
LogP5.86
Rot. Bonds1

About 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine

2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine (PubChem CID 168829507) has the molecular formula C19H11NOS and a molecular weight of 305.39 g/mol. Its IUPAC name is 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine.

Molecular Properties

Compound Name2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine
PubChem CID168829507
Molecular FormulaC19H11NOS
Molecular Weight305.39 g/mol
Exact Mass305.08
IUPAC Name2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine
SMILES[2H]c1nc(-c2cccc3c2oc2c3ccc3ccsc32)c([2H])c([2H])c1[2H]
InChIInChI=1S/C19H11NOS/c1-2-10-20-16(6-1)15-5-3-4-13-14-8-7-12-9-11-22-19(12)18(14)21-17(13)15/h1-11H/i1D,2D,6D,10D
InChIKeyXLAKEPPGECJWQI-VDPMVKIPSA-N
XLogP5.86
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine with MolForge

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Related Compounds

2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine
CID 168829607
5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 177271097
2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
CID 154615902
8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzofuran
CID 176744348
2-methyl-8-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 170401926
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
2-methyl-8-thieno[3,2-b]pyridin-5-yl-[1]benzofuro[2,3-b]pyridine
CID 168828175
3-methyl-10-pyridin-2-yl-[1]benzofuro[3,2-h]isoquinoline
CID 172522612
3,4-dideuterio-2-dibenzofuran-4-yl-5-methylpyridine
CID 154588250
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 168829481
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769947
10-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-f]isoquinoline
CID 172522593

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine?
The IUPAC name of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine (CID 168829507) is 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine.
What is the SMILES notation for 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine?
The canonical SMILES for 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine is [2H]c1nc(-c2cccc3c2oc2c3ccc3ccsc32)c([2H])c([2H])c1[2H].
What is the InChIKey of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine?
The InChIKey is XLAKEPPGECJWQI-VDPMVKIPSA-N. The full InChI is InChI=1S/C19H11NOS/c1-2-10-20-16(6-1)15-5-3-4-13-14-8-7-12-9-11-22-19(12)18(14)21-17(13)15/h1-11H/i1D,2D,6D,10D.
What are the key properties of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine?
2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine has a molecular weight of 305.39 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine is sourced from PubChem (CID 168829507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).