1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one

C18H21NOS — CID 71545451

IUPAC1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
SMILESC=CCC1CC(Sc2ccccc2)=CC(=O)N1C(=C)CC
InChIInChI=1S/C18H21NOS/c1-4-9-15-12-17(21-16-10-7-6-8-11-16)13-18(20)19(15)14(3)5-2/h4,6-8,10-11,13,15H,1,3,5,9,12H2,2H3
InChIKeySATSKPRSNANIQD-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.76
Rot. Bonds6

About 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one

1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one (PubChem CID 71545451) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
PubChem CID71545451
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
SMILESC=CCC1CC(Sc2ccccc2)=CC(=O)N1C(=C)CC
InChIInChI=1S/C18H21NOS/c1-4-9-15-12-17(21-16-10-7-6-8-11-16)13-18(20)19(15)14(3)5-2/h4,6-8,10-11,13,15H,1,3,5,9,12H2,2H3
InChIKeySATSKPRSNANIQD-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
The IUPAC name of 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one (CID 71545451) is 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one is C=CCC1CC(Sc2ccccc2)=CC(=O)N1C(=C)CC.
What is the InChIKey of 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
The InChIKey is SATSKPRSNANIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-4-9-15-12-17(21-16-10-7-6-8-11-16)13-18(20)19(15)14(3)5-2/h4,6-8,10-11,13,15H,1,3,5,9,12H2,2H3.
What are the key properties of 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one has a molecular weight of 299.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydropyridin-6-one is sourced from PubChem (CID 71545451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).