(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide

C24H24N2O3S — CID 155551155

IUPAC(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
SMILESCOc1ccc(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIInChI=1S/C24H24N2O3S/c1-28-22-13-12-19(15-23(22)29-2)30-16-18-9-7-17(8-10-18)11-14-24(27)26-21-6-4-3-5-20(21)25/h3-15H,16,25H2,1-2H3,(H,26,27)/b14-11+
InChIKeyHAJDHHBICNMLBP-SDNWHVSQSA-N
MW420.53 g/mol
LogP5.23
Rot. Bonds8

About (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide (PubChem CID 155551155) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
PubChem CID155551155
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
SMILESCOc1ccc(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIInChI=1S/C24H24N2O3S/c1-28-22-13-12-19(15-23(22)29-2)30-16-18-9-7-17(8-10-18)11-14-24(27)26-21-6-4-3-5-20(21)25/h3-15H,16,25H2,1-2H3,(H,26,27)/b14-11+
InChIKeyHAJDHHBICNMLBP-SDNWHVSQSA-N
XLogP5.23
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
CID 66893923
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46636723
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
(Z)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893238
(E)-N-(2-aminophenyl)-3-[3-amino-4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 22478632
N-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide (CID 155551155) is (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide is COc1ccc(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
The InChIKey is HAJDHHBICNMLBP-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-28-22-13-12-19(15-23(22)29-2)30-16-18-9-7-17(8-10-18)11-14-24(27)26-21-6-4-3-5-20(21)25/h3-15H,16,25H2,1-2H3,(H,26,27)/b14-11+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide has a molecular weight of 420.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155551155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).