4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one

C18H12F3NO2S — CID 169157922

IUPAC4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(=O)[nH]c2sccc12
InChIInChI=1S/C18H12F3NO2S/c1-10-13-8-9-25-17(13)22-16(24)15(10)14(23)7-4-11-2-5-12(6-3-11)18(19,20)21/h2-9H,1H3,(H,22,24)/b7-4+
InChIKeyZZRGIGFRZKKPSH-QPJJXVBHSA-N
MW363.36 g/mol
LogP4.81
Rot. Bonds3

About 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one

4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 169157922) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one
PubChem CID169157922
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(=O)[nH]c2sccc12
InChIInChI=1S/C18H12F3NO2S/c1-10-13-8-9-25-17(13)22-16(24)15(10)14(23)7-4-11-2-5-12(6-3-11)18(19,20)21/h2-9H,1H3,(H,22,24)/b7-4+
InChIKeyZZRGIGFRZKKPSH-QPJJXVBHSA-N
XLogP4.81
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one (CID 169157922) is 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one is Cc1c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(=O)[nH]c2sccc12.
What is the InChIKey of 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is ZZRGIGFRZKKPSH-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c1-10-13-8-9-25-17(13)22-16(24)15(10)14(23)7-4-11-2-5-12(6-3-11)18(19,20)21/h2-9H,1H3,(H,22,24)/b7-4+.
What are the key properties of 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one?
4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 363.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 169157922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).