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

C22H20N2O4S — CID 3696742

IUPACmethyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc(Nc3ccccc3)cc2)=CC1=O
InChIInChI=1S/C22H20N2O4S/c1-28-22(27)11-12-29-21-14-19(25)18(13-20(21)26)24-17-9-7-16(8-10-17)23-15-5-3-2-4-6-15/h2-10,13-14,23-24H,11-12H2,1H3
InChIKeyJMLYAHJQYCUSEA-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.06
Rot. Bonds8

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

methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 3696742) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID3696742
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc(Nc3ccccc3)cc2)=CC1=O
InChIInChI=1S/C22H20N2O4S/c1-28-22(27)11-12-29-21-14-19(25)18(13-20(21)26)24-17-9-7-16(8-10-17)23-15-5-3-2-4-6-15/h2-10,13-14,23-24H,11-12H2,1H3
InChIKeyJMLYAHJQYCUSEA-UHFFFAOYSA-N
XLogP4.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 3696742) is methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(Nc2ccc(Nc3ccccc3)cc2)=CC1=O.
What is the InChIKey of methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is JMLYAHJQYCUSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-28-22(27)11-12-29-21-14-19(25)18(13-20(21)26)24-17-9-7-16(8-10-17)23-15-5-3-2-4-6-15/h2-10,13-14,23-24H,11-12H2,1H3.
What are the key properties of methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 408.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 3696742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).