(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile

C23H30N4O3S — CID 144927875

IUPAC(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
SMILESC/C(=C(/C#N)SNCC(O)CO)c1ccc2cc(NCCN3CCOCC3)ccc2c1
InChIInChI=1S/C23H30N4O3S/c1-17(23(14-24)31-26-15-22(29)16-28)18-2-3-20-13-21(5-4-19(20)12-18)25-6-7-27-8-10-30-11-9-27/h2-5,12-13,22,25-26,28-29H,6-11,15-16H2,1H3/b23-17+
InChIKeyGAWVDUFIIFXTCU-HAVVHWLPSA-N
MW442.59 g/mol
LogP2.43
Rot. Bonds10

About (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile

(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile (PubChem CID 144927875) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
PubChem CID144927875
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
SMILESC/C(=C(/C#N)SNCC(O)CO)c1ccc2cc(NCCN3CCOCC3)ccc2c1
InChIInChI=1S/C23H30N4O3S/c1-17(23(14-24)31-26-15-22(29)16-28)18-2-3-20-13-21(5-4-19(20)12-18)25-6-7-27-8-10-30-11-9-27/h2-5,12-13,22,25-26,28-29H,6-11,15-16H2,1H3/b23-17+
InChIKeyGAWVDUFIIFXTCU-HAVVHWLPSA-N
XLogP2.43
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile
CID 145041328
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
CID 144928102
2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 123511820
2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123143094
(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
CID 122682489
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 130375213
2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]benzonitrile
CID 118401087
2-[6-[2-(1,4-oxazepan-4-yl)ethylamino]naphthalen-2-yl]benzonitrile
CID 123577017
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 123807138
N-(2-morpholin-4-ylethyl)-1H-indol-6-amine
CID 69376753

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile?
The IUPAC name of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile (CID 144927875) is (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile.
What is the SMILES notation for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile?
The canonical SMILES for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile is C/C(=C(/C#N)SNCC(O)CO)c1ccc2cc(NCCN3CCOCC3)ccc2c1.
What is the InChIKey of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile?
The InChIKey is GAWVDUFIIFXTCU-HAVVHWLPSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-17(23(14-24)31-26-15-22(29)16-28)18-2-3-20-13-21(5-4-19(20)12-18)25-6-7-27-8-10-30-11-9-27/h2-5,12-13,22,25-26,28-29H,6-11,15-16H2,1H3/b23-17+.
What are the key properties of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile?
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile has a molecular weight of 442.59 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile is sourced from PubChem (CID 144927875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).