4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine

C25H23NOS — CID 168829154

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
SMILES[2H]C([2H])(c1ccnc(-c2cccc3c2oc2cc4sc(C)cc4cc23)c1)C(C)(C)C
InChIInChI=1S/C25H23NOS/c1-15-10-17-12-20-18-6-5-7-19(24(18)27-22(20)13-23(17)28-15)21-11-16(8-9-26-21)14-25(2,3)4/h5-13H,14H2,1-4H3/i14D2
InChIKeyUOPVVJGTGSNCMR-FNHLFAINSA-N
MW387.54 g/mol
LogP7.76
Rot. Bonds2

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine (PubChem CID 168829154) has the molecular formula C25H23NOS and a molecular weight of 387.54 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
PubChem CID168829154
Molecular FormulaC25H23NOS
Molecular Weight387.54 g/mol
Exact Mass387.16
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
SMILES[2H]C([2H])(c1ccnc(-c2cccc3c2oc2cc4sc(C)cc4cc23)c1)C(C)(C)C
InChIInChI=1S/C25H23NOS/c1-15-10-17-12-20-18-6-5-7-19(24(18)27-22(20)13-23(17)28-15)21-11-16(8-9-26-21)14-25(2,3)4/h5-13H,14H2,1-4H3/i14D2
InChIKeyUOPVVJGTGSNCMR-FNHLFAINSA-N
XLogP7.76
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.54
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine with MolForge

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzofuro[3,2-h]quinoline
CID 172522712
2-(2-methyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829634
3-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-3-yl]benzonitrile
CID 170546352
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4-(2,2-dimethylpropyl)pyridine
CID 168829416
4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid
CID 166578902
4-(2,2-dimethylpropyl)-2-(7-fluorodibenzofuran-4-yl)pyridine
CID 170777206
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-phenylpyridine
CID 176623926
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166172190
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166503077
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
CID 176623928

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine (CID 168829154) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine is [2H]C([2H])(c1ccnc(-c2cccc3c2oc2cc4sc(C)cc4cc23)c1)C(C)(C)C.
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine?
The InChIKey is UOPVVJGTGSNCMR-FNHLFAINSA-N. The full InChI is InChI=1S/C25H23NOS/c1-15-10-17-12-20-18-6-5-7-19(24(18)27-22(20)13-23(17)28-15)21-11-16(8-9-26-21)14-25(2,3)4/h5-13H,14H2,1-4H3/i14D2.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine has a molecular weight of 387.54 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine is sourced from PubChem (CID 168829154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).