methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate

C16H15NO4S — CID 3544443

IUPACmethyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccccc2)=CC1=O
InChIInChI=1S/C16H15NO4S/c1-21-16(20)7-8-22-15-10-13(18)12(9-14(15)19)17-11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3
InChIKeyKJHSQFZWSLBYKC-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate

methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate (PubChem CID 3544443) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate
PubChem CID3544443
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccccc2)=CC1=O
InChIInChI=1S/C16H15NO4S/c1-21-16(20)7-8-22-15-10-13(18)12(9-14(15)19)17-11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3
InChIKeyKJHSQFZWSLBYKC-UHFFFAOYSA-N
XLogP2.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.31
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'}

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Related Compounds

Carboxin M6
CID 11129280
Ethyl 4-anilino-2,5-dihydrothiophene-3-carboxylate
CID 310630
Methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7157547
5-Anilino-2,3-dihydrothiopyran-4-one
CID 134864394
Methyl 2-[3-(3-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 133890746
Methyl 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 133890748
Methyl 3-(1-anilino-1-oxopropan-2-yl)sulfanylpropanoate
CID 42901277
Methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3532755
Methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3622489
Methyl 3-[(3,6-dioxo-4-{[4-(phenylamino)phenyl]amino}cyclohexa-1,4-dien-1-yl)sulfanyl]propanoate
CID 3696742
2-Anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 3707865
Methyl 3-[[4-(methylphenylamino)-3,6-dioxo-1,4-cyclohexadien-1-yl]thio]-propanoate
CID 4314010

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate (CID 3544443) is methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(Nc2ccccc2)=CC1=O.
What is the InChIKey of methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate?
The InChIKey is KJHSQFZWSLBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-21-16(20)7-8-22-15-10-13(18)12(9-14(15)19)17-11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3.
What are the key properties of methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate?
methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate has a molecular weight of 317.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate is sourced from PubChem (CID 3544443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).