(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile

C20H29N3O3S — CID 144928134

IUPAC(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)SNC2CC(O)COC2O)cc1
InChIInChI=1S/C20H29N3O3S/c1-3-9-23(10-4-2)16-7-5-15(6-8-16)11-18(13-21)27-22-19-12-17(24)14-26-20(19)25/h5-8,11,17,19-20,22,24-25H,3-4,9-10,12,14H2,1-2H3/b18-11+
InChIKeyZMFZPESUVAWTIC-WOJGMQOQSA-N
MW391.54 g/mol
LogP2.88
Rot. Bonds9

About (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile

(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile (PubChem CID 144928134) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
PubChem CID144928134
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)SNC2CC(O)COC2O)cc1
InChIInChI=1S/C20H29N3O3S/c1-3-9-23(10-4-2)16-7-5-15(6-8-16)11-18(13-21)27-22-19-12-17(24)14-26-20(19)25/h5-8,11,17,19-20,22,24-25H,3-4,9-10,12,14H2,1-2H3/b18-11+
InChIKeyZMFZPESUVAWTIC-WOJGMQOQSA-N
XLogP2.88
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
CID 144928063
(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 145041393
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
(E)-2-cyano-N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 174112128
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile
CID 145041347
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
(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)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
CID 144928102
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
CID 158433107
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 122683876

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile (CID 144928134) is (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile is CCCN(CCC)c1ccc(/C=C(\C#N)SNC2CC(O)COC2O)cc1.
What is the InChIKey of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
The InChIKey is ZMFZPESUVAWTIC-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-9-23(10-4-2)16-7-5-15(6-8-16)11-18(13-21)27-22-19-12-17(24)14-26-20(19)25/h5-8,11,17,19-20,22,24-25H,3-4,9-10,12,14H2,1-2H3/b18-11+.
What are the key properties of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile has a molecular weight of 391.54 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 144928134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).