methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

C18H19NO4S — CID 3532755

IUPACmethyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc(C)cc2C)=CC1=O
InChIInChI=1S/C18H19NO4S/c1-11-4-5-13(12(2)8-11)19-14-9-16(21)17(10-15(14)20)24-7-6-18(22)23-3/h4-5,8-10,19H,6-7H2,1-3H3
InChIKeyKRWDYOIIKLDLIU-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.93
Rot. Bonds6

About methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 3532755) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID3532755
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc(C)cc2C)=CC1=O
InChIInChI=1S/C18H19NO4S/c1-11-4-5-13(12(2)8-11)19-14-9-16(21)17(10-15(14)20)24-7-6-18(22)23-3/h4-5,8-10,19H,6-7H2,1-3H3
InChIKeyKRWDYOIIKLDLIU-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate with MolForge

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Related Compounds

Methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
CID 22620694
Methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetate
CID 71215608
Methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
CID 141006004
Methyl 2-methyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
CID 141591622
2-(2,4-Dimethylanilino)cyclohexa-2,5-diene-1,4-dione
CID 788122
diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
CID 2865727
Methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3330921
Methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate
CID 3544443
Methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3622489
Methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3820975
Methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 5175275
S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate
CID 142866272

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 3532755) is methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(Nc2ccc(C)cc2C)=CC1=O.
What is the InChIKey of methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is KRWDYOIIKLDLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-4-5-13(12(2)8-11)19-14-9-16(21)17(10-15(14)20)24-7-6-18(22)23-3/h4-5,8-10,19H,6-7H2,1-3H3.
What are the key properties of methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 3532755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).