(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H26N2O5S — CID 6212382

IUPAC(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2SC)cc(OC)c1OC
InChIInChI=1S/C22H26N2O5S/c1-24(14-20(25)23-16-8-6-7-9-19(16)30-5)21(26)11-10-15-12-17(27-2)22(29-4)18(13-15)28-3/h6-13H,14H2,1-5H3,(H,23,25)/b11-10+
InChIKeyLOONYVSPKAFHJK-ZHACJKMWSA-N
MW430.53 g/mol
LogP3.54
Rot. Bonds9

About (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 6212382) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID6212382
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2SC)cc(OC)c1OC
InChIInChI=1S/C22H26N2O5S/c1-24(14-20(25)23-16-8-6-7-9-19(16)30-5)21(26)11-10-15-12-17(27-2)22(29-4)18(13-15)28-3/h6-13H,14H2,1-5H3,(H,23,25)/b11-10+
InChIKeyLOONYVSPKAFHJK-ZHACJKMWSA-N
XLogP3.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 6212382) is (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2SC)cc(OC)c1OC.
What is the InChIKey of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LOONYVSPKAFHJK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-24(14-20(25)23-16-8-6-7-9-19(16)30-5)21(26)11-10-15-12-17(27-2)22(29-4)18(13-15)28-3/h6-13H,14H2,1-5H3,(H,23,25)/b11-10+.
What are the key properties of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6212382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).