(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile

C22H27N3O3S — CID 144928063

IUPAC(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
SMILESCCN(CC)c1ccc2cc(/C=C(\C#N)SNC3CC(O)COC3O)ccc2c1
InChIInChI=1S/C22H27N3O3S/c1-3-25(4-2)18-8-7-16-9-15(5-6-17(16)11-18)10-20(13-23)29-24-21-12-19(26)14-28-22(21)27/h5-11,19,21-22,24,26-27H,3-4,12,14H2,1-2H3/b20-10+
InChIKeyCKQLKFYXKZUJQR-KEBDBYFISA-N
MW413.54 g/mol
LogP3.26
Rot. Bonds7

About (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile

(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile (PubChem CID 144928063) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
PubChem CID144928063
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
SMILESCCN(CC)c1ccc2cc(/C=C(\C#N)SNC3CC(O)COC3O)ccc2c1
InChIInChI=1S/C22H27N3O3S/c1-3-25(4-2)18-8-7-16-9-15(5-6-17(16)11-18)10-20(13-23)29-24-21-12-19(26)14-28-22(21)27/h5-11,19,21-22,24,26-27H,3-4,12,14H2,1-2H3/b20-10+
InChIKeyCKQLKFYXKZUJQR-KEBDBYFISA-N
XLogP3.26
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 144928134
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
CID 122682661
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile
CID 145041347
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
CID 144928102
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682634
(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
CID 166874188
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)ethenesulfonamide
CID 122682465
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
CID 144928295
2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 123218866
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide
CID 163756103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile?
The IUPAC name of (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile (CID 144928063) is (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile?
The canonical SMILES for (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile is CCN(CC)c1ccc2cc(/C=C(\C#N)SNC3CC(O)COC3O)ccc2c1.
What is the InChIKey of (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile?
The InChIKey is CKQLKFYXKZUJQR-KEBDBYFISA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-25(4-2)18-8-7-16-9-15(5-6-17(16)11-18)10-20(13-23)29-24-21-12-19(26)14-28-22(21)27/h5-11,19,21-22,24,26-27H,3-4,12,14H2,1-2H3/b20-10+.
What are the key properties of (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile?
(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile has a molecular weight of 413.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile is sourced from PubChem (CID 144928063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).