ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate

C22H22ClNO5S — CID 59899955

IUPACethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate
SMILESCCOC(=O)C=CSC(C(=O)Nc1cc(C)ccc1Cl)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22ClNO5S/c1-4-29-19(25)11-12-30-21(20(26)15-6-8-16(28-3)9-7-15)22(27)24-18-13-14(2)5-10-17(18)23/h5-13,21H,4H2,1-3H3,(H,24,27)
InChIKeyFKNRAAHCCDXZSB-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.66
Rot. Bonds9

About ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate

ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate (PubChem CID 59899955) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate
PubChem CID59899955
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Nameethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate
SMILESCCOC(=O)C=CSC(C(=O)Nc1cc(C)ccc1Cl)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22ClNO5S/c1-4-29-19(25)11-12-30-21(20(26)15-6-8-16(28-3)9-7-15)22(27)24-18-13-14(2)5-10-17(18)23/h5-13,21H,4H2,1-3H3,(H,24,27)
InChIKeyFKNRAAHCCDXZSB-UHFFFAOYSA-N
XLogP4.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
CID 2291357
ethyl 2-[(2-chloro-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 104918215
2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20822654
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide
CID 59943172
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
(2S)-2-amino-N-(2-chloro-5-methoxyphenyl)pentanamide
CID 107569473
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
2-amino-N-(2-chloro-5-methylphenyl)propanamide;hydrochloride
CID 119279638
2-amino-N-(2-chloro-5-methylphenyl)-5-methoxybenzamide
CID 107624036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate?
The IUPAC name of ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate (CID 59899955) is ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate is CCOC(=O)C=CSC(C(=O)Nc1cc(C)ccc1Cl)C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate?
The InChIKey is FKNRAAHCCDXZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-4-29-19(25)11-12-30-21(20(26)15-6-8-16(28-3)9-7-15)22(27)24-18-13-14(2)5-10-17(18)23/h5-13,21H,4H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate?
ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate has a molecular weight of 447.94 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 59899955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).