5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile

C19H19ClN6O4S2 — CID 175372715

IUPAC5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile
SMILESCCO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Cl)cnc1C#N)n1cc(-c2nccs2)nn1
InChIInChI=1S/C19H19ClN6O4S2/c1-2-29-16-18(31)30-14(9-27)15(28)19(16,11-5-10(20)7-23-12(11)6-21)26-8-13(24-25-26)17-22-3-4-32-17/h3-5,7-8,14-16,18,27-28,31H,2,9H2,1H3/t14-,15+,16+,18-,19+/m0/s1
InChIKeyFUCYTBDCKFYKQD-AFQPOQBFSA-N
MW494.99 g/mol
LogP1.48
Rot. Bonds6

About 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile

5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile (PubChem CID 175372715) has the molecular formula C19H19ClN6O4S2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile
PubChem CID175372715
Molecular FormulaC19H19ClN6O4S2
Molecular Weight494.99 g/mol
Exact Mass494.06
IUPAC Name5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile
SMILESCCO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Cl)cnc1C#N)n1cc(-c2nccs2)nn1
InChIInChI=1S/C19H19ClN6O4S2/c1-2-29-16-18(31)30-14(9-27)15(28)19(16,11-5-10(20)7-23-12(11)6-21)26-8-13(24-25-26)17-22-3-4-32-17/h3-5,7-8,14-16,18,27-28,31H,2,9H2,1H3/t14-,15+,16+,18-,19+/m0/s1
InChIKeyFUCYTBDCKFYKQD-AFQPOQBFSA-N
XLogP1.48
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile (CID 175372715) is 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile is CCO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Cl)cnc1C#N)n1cc(-c2nccs2)nn1.
What is the InChIKey of 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile?
The InChIKey is FUCYTBDCKFYKQD-AFQPOQBFSA-N. The full InChI is InChI=1S/C19H19ClN6O4S2/c1-2-29-16-18(31)30-14(9-27)15(28)19(16,11-5-10(20)7-23-12(11)6-21)26-8-13(24-25-26)17-22-3-4-32-17/h3-5,7-8,14-16,18,27-28,31H,2,9H2,1H3/t14-,15+,16+,18-,19+/m0/s1.
What are the key properties of 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile?
5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile has a molecular weight of 494.99 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 175372715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).