methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate

C19H21NO4S — CID 3622489

IUPACmethyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc(C(C)C)cc2)=CC1=O
InChIInChI=1S/C19H21NO4S/c1-12(2)13-4-6-14(7-5-13)20-15-10-17(22)18(11-16(15)21)25-9-8-19(23)24-3/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyXHZCUDRDCRPTOQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.44
Rot. Bonds7

About methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate

methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 3622489) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID3622489
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc(C(C)C)cc2)=CC1=O
InChIInChI=1S/C19H21NO4S/c1-12(2)13-4-6-14(7-5-13)20-15-10-17(22)18(11-16(15)21)25-9-8-19(23)24-3/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyXHZCUDRDCRPTOQ-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 3622489) is methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(Nc2ccc(C(C)C)cc2)=CC1=O.
What is the InChIKey of methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is XHZCUDRDCRPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12(2)13-4-6-14(7-5-13)20-15-10-17(22)18(11-16(15)21)25-9-8-19(23)24-3/h4-7,10-12,20H,8-9H2,1-3H3.
What are the key properties of methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 359.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 3622489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).