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

C17H17NO4S — CID 5175275

IUPACmethyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccccc2C)=CC1=O
InChIInChI=1S/C17H17NO4S/c1-11-5-3-4-6-12(11)18-13-9-15(20)16(10-14(13)19)23-8-7-17(21)22-2/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyYGKBNYXJRKWCGM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.62
Rot. Bonds6

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

methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 5175275) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID5175275
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccccc2C)=CC1=O
InChIInChI=1S/C17H17NO4S/c1-11-5-3-4-6-12(11)18-13-9-15(20)16(10-14(13)19)23-8-7-17(21)22-2/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyYGKBNYXJRKWCGM-UHFFFAOYSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.62
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

2-(2-Acetylanilino)-5-ethylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 10518397
diethyl 5,5-dimethyl-5,6-dihydro-spiro(1H-thiopyrano[2,3-c]quinoline-1,2'-[1,3]-dithiole)-3,4'-dicarboxylate
CID 2865977
3-Ethoxycarbonyl-2-phenyl-1,5-dihydro-4,1-benzothiazepine
CID 11858584
Ethyl 2-[2-(ethoxycarbonylmethylsulfanylmethyl)phenylamino]propionate
CID 129875115
(r)-Ethyl 2-[2-(ethoxycarbonylmethylsulfanylmethyl)phenylamino]propionate
CID 129875314
3-Ethoxycarbonyl-2-(4-chlorophenyl)-1,5-dihydro-4,1-benzothiazepine
CID 139197558
Methyl 3-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 64261584
methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate
CID 166263728
Methyl 3-((2-oxo-2-(p-tolylamino)ethyl)thio)propanoate
CID 40703116
Methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3330921
Methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3532755
Methyl 3-(4-anilino-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoate
CID 3544443

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 5175275) is methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(Nc2ccccc2C)=CC1=O.
What is the InChIKey of methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is YGKBNYXJRKWCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-5-3-4-6-12(11)18-13-9-15(20)16(10-14(13)19)23-8-7-17(21)22-2/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 331.39 g/mol, XLogP of 2.62, 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-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 5175275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).