2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine

C21H15NOS — CID 168829481

IUPAC2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4ccsc4cc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C21H15NOS/c1-12-8-18(22-11-13(12)2)16-5-3-4-15-17-10-20-14(6-7-24-20)9-19(17)23-21(15)16/h3-11H,1-2H3/i1D3,2D3
InChIKeyCVVLRUBOYJJZIQ-WFGJKAKNSA-N
MW335.46 g/mol
LogP6.48
Rot. Bonds3

About 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine

2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 168829481) has the molecular formula C21H15NOS and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
PubChem CID168829481
Molecular FormulaC21H15NOS
Molecular Weight335.46 g/mol
Exact Mass335.13
IUPAC Name2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4ccsc4cc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C21H15NOS/c1-12-8-18(22-11-13(12)2)16-5-3-4-15-17-10-20-14(6-7-24-20)9-19(17)23-21(15)16/h3-11H,1-2H3/i1D3,2D3
InChIKeyCVVLRUBOYJJZIQ-WFGJKAKNSA-N
XLogP6.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.46
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4-(2,2-dimethylpropyl)pyridine
CID 168829416
18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 176823146
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503562
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823647
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 166588109

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The IUPAC name of 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine (CID 168829481) is 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The canonical SMILES for 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4ccsc4cc23)cc1C([2H])([2H])[2H].
What is the InChIKey of 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is CVVLRUBOYJJZIQ-WFGJKAKNSA-N. The full InChI is InChI=1S/C21H15NOS/c1-12-8-18(22-11-13(12)2)16-5-3-4-15-17-10-20-14(6-7-24-20)9-19(17)23-21(15)16/h3-11H,1-2H3/i1D3,2D3.
What are the key properties of 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 335.46 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 168829481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).