3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide

C24H21NO3S — CID 5093888

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)C=Cc3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C24H21NO3S/c1-16-3-4-17(2)23(13-16)29-20-9-7-19(8-10-20)25-24(26)12-6-18-5-11-21-22(14-18)28-15-27-21/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyRSPLZDHPMMLLKU-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.84
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide (PubChem CID 5093888) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
PubChem CID5093888
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)C=Cc3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C24H21NO3S/c1-16-3-4-17(2)23(13-16)29-20-9-7-19(8-10-20)25-24(26)12-6-18-5-11-21-22(14-18)28-15-27-21/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyRSPLZDHPMMLLKU-UHFFFAOYSA-N
XLogP5.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
CID 53302610
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide
CID 92653611
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7943114
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 16814881

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide (CID 5093888) is 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide is Cc1ccc(C)c(Sc2ccc(NC(=O)C=Cc3ccc4c(c3)OCO4)cc2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide?
The InChIKey is RSPLZDHPMMLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-3-4-17(2)23(13-16)29-20-9-7-19(8-10-20)25-24(26)12-6-18-5-11-21-22(14-18)28-15-27-21/h3-14H,15H2,1-2H3,(H,25,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide has a molecular weight of 403.50 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 5093888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).