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

C17H17NO4S — CID 4314010

IUPACmethyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(N(C)c2ccccc2)=CC1=O
InChIInChI=1S/C17H17NO4S/c1-18(12-6-4-3-5-7-12)13-10-15(20)16(11-14(13)19)23-9-8-17(21)22-2/h3-7,10-11H,8-9H2,1-2H3
InChIKeySTNNUDMVTRARRB-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.34
Rot. Bonds6

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

methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 4314010) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID4314010
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(N(C)c2ccccc2)=CC1=O
InChIInChI=1S/C17H17NO4S/c1-18(12-6-4-3-5-7-12)13-10-15(20)16(11-14(13)19)23-9-8-17(21)22-2/h3-7,10-11H,8-9H2,1-2H3
InChIKeySTNNUDMVTRARRB-UHFFFAOYSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 4314010) is methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(N(C)c2ccccc2)=CC1=O.
What is the InChIKey of methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is STNNUDMVTRARRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-18(12-6-4-3-5-7-12)13-10-15(20)16(11-14(13)19)23-9-8-17(21)22-2/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 331.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 4314010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).