(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

C22H21ClFNO4S2 — CID 57331107

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO4S2/c1-30-22-20(28)18(26)19(27)21(29-22)11-2-5-15(23)13(8-11)9-14-4-6-16(31-14)12-3-7-17(24)25-10-12/h2-8,10,18-22,26-28H,9H2,1H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyRMIHZGKOPVVREE-LXHROKJGSA-N
MW482.00 g/mol
LogP4.04
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 57331107) has the molecular formula C22H21ClFNO4S2 and a molecular weight of 482.00 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID57331107
Molecular FormulaC22H21ClFNO4S2
Molecular Weight482.00 g/mol
Exact Mass481.06
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO4S2/c1-30-22-20(28)18(26)19(27)21(29-22)11-2-5-15(23)13(8-11)9-14-4-6-16(31-14)12-3-7-17(24)25-10-12/h2-8,10,18-22,26-28H,9H2,1H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyRMIHZGKOPVVREE-LXHROKJGSA-N
XLogP4.04
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 57331107) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is RMIHZGKOPVVREE-LXHROKJGSA-N. The full InChI is InChI=1S/C22H21ClFNO4S2/c1-30-22-20(28)18(26)19(27)21(29-22)11-2-5-15(23)13(8-11)9-14-4-6-16(31-14)12-3-7-17(24)25-10-12/h2-8,10,18-22,26-28H,9H2,1H3/t18-,19-,20+,21+,22-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 482.00 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 57331107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).