6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H19ClFNO6S — CID 24987050

IUPAC6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)C(O)C(O)C1O
InChIInChI=1S/C22H19ClFNO6S/c23-14-4-1-10(20-18(27)17(26)19(28)21(31-20)22(29)30)7-12(14)8-13-3-5-15(32-13)11-2-6-16(24)25-9-11/h1-7,9,17-21,26-28H,8H2,(H,29,30)
InChIKeyPJTIEJPZXKHJPN-UHFFFAOYSA-N
MW479.91 g/mol
LogP2.80
Rot. Bonds5

About 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 24987050) has the molecular formula C22H19ClFNO6S and a molecular weight of 479.91 g/mol. Its IUPAC name is 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID24987050
Molecular FormulaC22H19ClFNO6S
Molecular Weight479.91 g/mol
Exact Mass479.06
IUPAC Name6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)C(O)C(O)C1O
InChIInChI=1S/C22H19ClFNO6S/c23-14-4-1-10(20-18(27)17(26)19(28)21(31-20)22(29)30)7-12(14)8-13-3-5-15(32-13)11-2-6-16(24)25-9-11/h1-7,9,17-21,26-28H,8H2,(H,29,30)
InChIKeyPJTIEJPZXKHJPN-UHFFFAOYSA-N
XLogP2.80
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 24987050) is 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)C(O)C(O)C1O.
What is the InChIKey of 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PJTIEJPZXKHJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO6S/c23-14-4-1-10(20-18(27)17(26)19(28)21(31-20)22(29)30)7-12(14)8-13-3-5-15(32-13)11-2-6-16(24)25-9-11/h1-7,9,17-21,26-28H,8H2,(H,29,30).
What are the key properties of 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 479.91 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 24987050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).