4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C25H24N2O5S — CID 10027450

IUPAC4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccc3ccccc23)c2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1=S)CCC2
InChIInChI=1S/C25H24N2O5S/c26-11-17-20(15-8-3-6-13-5-1-2-7-14(13)15)16-9-4-10-18(16)27(25(17)33)24-23(31)22(30)21(29)19(12-28)32-24/h1-3,5-8,19,21-24,28-31H,4,9-10,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyGXGLWCZQHQSBTO-PFKOEMKTSA-N
MW464.54 g/mol
LogP2.37
Rot. Bonds3

About 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 10027450) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID10027450
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccc3ccccc23)c2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1=S)CCC2
InChIInChI=1S/C25H24N2O5S/c26-11-17-20(15-8-3-6-13-5-1-2-7-14(13)15)16-9-4-10-18(16)27(25(17)33)24-23(31)22(30)21(29)19(12-28)32-24/h1-3,5-8,19,21-24,28-31H,4,9-10,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyGXGLWCZQHQSBTO-PFKOEMKTSA-N
XLogP2.37
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
CID 10624647
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
CID 3005861
4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 11784558
[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 96582536
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
CID 54758149
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea
CID 137179786
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
(2R,3S,4R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolane-3,4-diol;naphthalene
CID 162037384
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)oxyoxane-2,4,5-triol
CID 67827682

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 10027450) is 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(-c2cccc3ccccc23)c2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1=S)CCC2.
What is the InChIKey of 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is GXGLWCZQHQSBTO-PFKOEMKTSA-N. The full InChI is InChI=1S/C25H24N2O5S/c26-11-17-20(15-8-3-6-13-5-1-2-7-14(13)15)16-9-4-10-18(16)27(25(17)33)24-23(31)22(30)21(29)19(12-28)32-24/h1-3,5-8,19,21-24,28-31H,4,9-10,12H2/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 464.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 10027450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).