(2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one

C16H12BrNO4S — CID 166023523

IUPAC(2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one
SMILESCOCOc1cc(Br)c(/C=C2\Sc3ncccc3C2=O)cc1O
InChIInChI=1S/C16H12BrNO4S/c1-21-8-22-13-7-11(17)9(5-12(13)19)6-14-15(20)10-3-2-4-18-16(10)23-14/h2-7,19H,8H2,1H3/b14-6-
InChIKeyBGECGLLTUGKYMB-NSIKDUERSA-N
MW394.25 g/mol
LogP3.86
Rot. Bonds4

About (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one

(2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one (PubChem CID 166023523) has the molecular formula C16H12BrNO4S and a molecular weight of 394.25 g/mol. Its IUPAC name is (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one
PubChem CID166023523
Molecular FormulaC16H12BrNO4S
Molecular Weight394.25 g/mol
Exact Mass392.97
IUPAC Name(2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one
SMILESCOCOc1cc(Br)c(/C=C2\Sc3ncccc3C2=O)cc1O
InChIInChI=1S/C16H12BrNO4S/c1-21-8-22-13-7-11(17)9(5-12(13)19)6-14-15(20)10-3-2-4-18-16(10)23-14/h2-7,19H,8H2,1H3/b14-6-
InChIKeyBGECGLLTUGKYMB-NSIKDUERSA-N
XLogP3.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one?
The IUPAC name of (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one (CID 166023523) is (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one.
What is the SMILES notation for (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one?
The canonical SMILES for (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one is COCOc1cc(Br)c(/C=C2\Sc3ncccc3C2=O)cc1O.
What is the InChIKey of (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one?
The InChIKey is BGECGLLTUGKYMB-NSIKDUERSA-N. The full InChI is InChI=1S/C16H12BrNO4S/c1-21-8-22-13-7-11(17)9(5-12(13)19)6-14-15(20)10-3-2-4-18-16(10)23-14/h2-7,19H,8H2,1H3/b14-6-.
What are the key properties of (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one?
(2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one has a molecular weight of 394.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-bromo-5-hydroxy-4-(methoxymethoxy)phenyl]methylidene]thieno[2,3-b]pyridin-3-one is sourced from PubChem (CID 166023523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).