4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C16H11F2NO5S — CID 142551977

IUPAC4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2ccc(OC(F)F)cc2)c2ccsc12
InChIInChI=1S/C16H11F2NO5S/c17-16(18)24-9-3-1-8(2-4-9)7-19-10-5-6-25-13(10)11(15(22)23)12(20)14(19)21/h1-6,16,20H,7H2,(H,22,23)
InChIKeyMOFXJIUXTSIBAA-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.12
Rot. Bonds5

About 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 142551977) has the molecular formula C16H11F2NO5S and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID142551977
Molecular FormulaC16H11F2NO5S
Molecular Weight367.33 g/mol
Exact Mass367.03
IUPAC Name4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2ccc(OC(F)F)cc2)c2ccsc12
InChIInChI=1S/C16H11F2NO5S/c17-16(18)24-9-3-1-8(2-4-9)7-19-10-5-6-25-13(10)11(15(22)23)12(20)14(19)21/h1-6,16,20H,7H2,(H,22,23)
InChIKeyMOFXJIUXTSIBAA-UHFFFAOYSA-N
XLogP3.12
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11584755, Example 11
CID 138512732
US11584755, Example 43
CID 138512789
US11584755, Example 55
CID 138512794
US11584755, Example 56
CID 138512795
US11584755, Example 68
CID 138512809
US11584755, Example 30
CID 138506162
US11584755, Example 12
CID 138512661
US11584755, Example 71
CID 138512797
US11584755, Example 70
CID 138512810
US11584755, Example 81
CID 138512817
US11584755, Example 152
CID 138512828
US11584755, Example 52
CID 138512850

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 142551977) is 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2ccc(OC(F)F)cc2)c2ccsc12.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is MOFXJIUXTSIBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO5S/c17-16(18)24-9-3-1-8(2-4-9)7-19-10-5-6-25-13(10)11(15(22)23)12(20)14(19)21/h1-6,16,20H,7H2,(H,22,23).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 142551977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).