(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide

C20H22N2O4S — CID 9091381

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)CSc2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-14-4-7-18(8-5-14)27-13-20(24)22-21-19(23)9-6-15-10-16(25-2)12-17(11-15)26-3/h4-12H,13H2,1-3H3,(H,21,23)(H,22,24)/b9-6+
InChIKeyUUCAMBPEPOXOIA-RMKNXTFCSA-N
MW386.47 g/mol
LogP2.97
Rot. Bonds7

About (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide

(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide (PubChem CID 9091381) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide
PubChem CID9091381
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)CSc2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-14-4-7-18(8-5-14)27-13-20(24)22-21-19(23)9-6-15-10-16(25-2)12-17(11-15)26-3/h4-12H,13H2,1-3H3,(H,21,23)(H,22,24)/b9-6+
InChIKeyUUCAMBPEPOXOIA-RMKNXTFCSA-N
XLogP2.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 26616798
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
CID 2219793
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
2-(3,4-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18277843
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
3-(4-methylphenoxy)-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 18273997
3-(3-methylphenoxy)-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 9418079
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9086970
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 52851117

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide (CID 9091381) is (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide is COc1cc(/C=C/C(=O)NNC(=O)CSc2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide?
The InChIKey is UUCAMBPEPOXOIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-4-7-18(8-5-14)27-13-20(24)22-21-19(23)9-6-15-10-16(25-2)12-17(11-15)26-3/h4-12H,13H2,1-3H3,(H,21,23)(H,22,24)/b9-6+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide?
(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide has a molecular weight of 386.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide is sourced from PubChem (CID 9091381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).