4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine

C26H25NOS — CID 168829498

IUPAC4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4cc(C)sc4ccc32)cc1CC(C)(C)C
InChIInChI=1S/C26H25NOS/c1-15-14-27-22(12-17(15)13-26(3,4)5)20-8-6-7-18-19-9-10-23-21(11-16(2)29-23)25(19)28-24(18)20/h6-12,14H,13H2,1-5H3/i1D3
InChIKeyMONBWURDYKCQBG-FIBGUPNXSA-N
MW402.58 g/mol
LogP8.07
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine

4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 168829498) has the molecular formula C26H25NOS and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
PubChem CID168829498
Molecular FormulaC26H25NOS
Molecular Weight402.58 g/mol
Exact Mass402.18
IUPAC Name4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4cc(C)sc4ccc32)cc1CC(C)(C)C
InChIInChI=1S/C26H25NOS/c1-15-14-27-22(12-17(15)13-26(3,4)5)20-8-6-7-18-19-9-10-23-21(11-16(2)29-23)25(19)28-24(18)20/h6-12,14H,13H2,1-5H3/i1D3
InChIKeyMONBWURDYKCQBG-FIBGUPNXSA-N
XLogP8.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

4-(2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-[12-(trideuteriomethyl)-3,14-dioxa-22-thiahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-5-yl]pyridine
CID 167346394
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2,4-dimethyl-[1]benzofuro[2,3-f]isoquinoline
CID 172522663
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
CID 168829660
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 168829631
4-(1,1-dideuterio-2,2-dimethylpropyl)-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 153428694
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
CID 168829191
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine (CID 168829498) is 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4cc(C)sc4ccc32)cc1CC(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine?
The InChIKey is MONBWURDYKCQBG-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H25NOS/c1-15-14-27-22(12-17(15)13-26(3,4)5)20-8-6-7-18-19-9-10-23-21(11-16(2)29-23)25(19)28-24(18)20/h6-12,14H,13H2,1-5H3/i1D3.
What are the key properties of 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine?
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 402.58 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 168829498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).