2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine

C28H31NS — CID 164932099

IUPAC2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine
SMILES[2H]c1cc2c(C(C)C)c(-c3ccc(C(C)(C)C)cc3)sc2c(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C28H31NS/c1-17(2)24-23-12-13-29-25(21-15-18(3)14-19(4)16-21)27(23)30-26(24)20-8-10-22(11-9-20)28(5,6)7/h8-17H,1-7H3/i13D
InChIKeyZORDCVNNLFGZBY-YSOHJTORSA-N
MW414.64 g/mol
LogP8.67
Rot. Bonds3

About 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine

2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine (PubChem CID 164932099) has the molecular formula C28H31NS and a molecular weight of 414.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine
PubChem CID164932099
Molecular FormulaC28H31NS
Molecular Weight414.64 g/mol
Exact Mass414.22
IUPAC Name2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine
SMILES[2H]c1cc2c(C(C)C)c(-c3ccc(C(C)(C)C)cc3)sc2c(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C28H31NS/c1-17(2)24-23-12-13-29-25(21-15-18(3)14-19(4)16-21)27(23)30-26(24)20-8-10-22(11-9-20)28(5,6)7/h8-17H,1-7H3/i13D
InChIKeyZORDCVNNLFGZBY-YSOHJTORSA-N
XLogP8.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine?
The IUPAC name of 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine (CID 164932099) is 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine is [2H]c1cc2c(C(C)C)c(-c3ccc(C(C)(C)C)cc3)sc2c(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine?
The InChIKey is ZORDCVNNLFGZBY-YSOHJTORSA-N. The full InChI is InChI=1S/C28H31NS/c1-17(2)24-23-12-13-29-25(21-15-18(3)14-19(4)16-21)27(23)30-26(24)20-8-10-22(11-9-20)28(5,6)7/h8-17H,1-7H3/i13D.
What are the key properties of 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine?
2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine has a molecular weight of 414.64 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine is sourced from PubChem (CID 164932099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).