(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one

C16H12BrNO3S — CID 140897198

IUPAC(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one
SMILESCCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIInChI=1S/C16H12BrNO3S/c1-2-21-13-6-9(11(17)8-12(13)19)7-14-15(20)10-4-3-5-18-16(10)22-14/h3-8,19H,2H2,1H3/b14-7-
InChIKeyXSHBQFMCGJQTJQ-AUWJEWJLSA-N
MW378.25 g/mol
LogP4.28
Rot. Bonds3

About (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one

(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one (PubChem CID 140897198) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one
PubChem CID140897198
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one
SMILESCCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIInChI=1S/C16H12BrNO3S/c1-2-21-13-6-9(11(17)8-12(13)19)7-14-15(20)10-4-3-5-18-16(10)22-14/h3-8,19H,2H2,1H3/b14-7-
InChIKeyXSHBQFMCGJQTJQ-AUWJEWJLSA-N
XLogP4.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one?
The IUPAC name of (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one (CID 140897198) is (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one.
What is the SMILES notation for (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one?
The canonical SMILES for (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one is CCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O.
What is the InChIKey of (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one?
The InChIKey is XSHBQFMCGJQTJQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-2-21-13-6-9(11(17)8-12(13)19)7-14-15(20)10-4-3-5-18-16(10)22-14/h3-8,19H,2H2,1H3/b14-7-.
What are the key properties of (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one?
(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one has a molecular weight of 378.25 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one is sourced from PubChem (CID 140897198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).