7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine

C30H30F3NOS — CID 164939834

IUPAC7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine
SMILESCO/C=C/c1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1
InChIInChI=1S/C30H30F3NOS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6/h7-15,17H,16H2,1-6H3/b10-9+
InChIKeyZMEUGYCMKYCLGU-MDZDMXLPSA-N
MW509.64 g/mol
LogP9.47
Rot. Bonds5

About 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine

7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine (PubChem CID 164939834) has the molecular formula C30H30F3NOS and a molecular weight of 509.64 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine
PubChem CID164939834
Molecular FormulaC30H30F3NOS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC Name7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine
SMILESCO/C=C/c1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1
InChIInChI=1S/C30H30F3NOS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6/h7-15,17H,16H2,1-6H3/b10-9+
InChIKeyZMEUGYCMKYCLGU-MDZDMXLPSA-N
XLogP9.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?
The IUPAC name of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine (CID 164939834) is 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine.
What is the SMILES notation for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?
The canonical SMILES for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine is CO/C=C/c1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1.
What is the InChIKey of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?
The InChIKey is ZMEUGYCMKYCLGU-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H30F3NOS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6/h7-15,17H,16H2,1-6H3/b10-9+.
What are the key properties of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?
7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine has a molecular weight of 509.64 g/mol, XLogP of 9.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-[(E)-2-methoxyethenyl]phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine is sourced from PubChem (CID 164939834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).