[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate

C21H23NO5S — CID 26991748

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C21H23NO5S/c1-5-7-14-10-15(11-18(25-2)20(14)26-3)21(24)27-13-19(23)22-16-8-6-9-17(12-16)28-4/h5-6,8-12H,1,7,13H2,2-4H3,(H,22,23)
InChIKeyURKVCZOJNRKJAN-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.95
Rot. Bonds9

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (PubChem CID 26991748) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
PubChem CID26991748
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C21H23NO5S/c1-5-7-14-10-15(11-18(25-2)20(14)26-3)21(24)27-13-19(23)22-16-8-6-9-17(12-16)28-4/h5-6,8-12H,1,7,13H2,2-4H3,(H,22,23)
InChIKeyURKVCZOJNRKJAN-UHFFFAOYSA-N
XLogP3.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-prop-2-enylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 26086828
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 42087612
3,4,5-trimethoxy-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 17475270
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16533995
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463350
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
N-(3-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2665681

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (CID 26991748) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc(OC)c1OC.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The InChIKey is URKVCZOJNRKJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-5-7-14-10-15(11-18(25-2)20(14)26-3)21(24)27-13-19(23)22-16-8-6-9-17(12-16)28-4/h5-6,8-12H,1,7,13H2,2-4H3,(H,22,23).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate has a molecular weight of 401.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 26991748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).