[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C19H25N3O4S2 — CID 8660635

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C19H25N3O4S2/c1-14-5-7-15(8-6-14)20-16(23)11-21(2)17(24)12-26-18(25)13-28-19(27)22-9-3-4-10-22/h5-8H,3-4,9-13H2,1-2H3,(H,20,23)
InChIKeyAPTGXOBRRBPBKX-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.05
Rot. Bonds7

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 8660635) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID8660635
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C19H25N3O4S2/c1-14-5-7-15(8-6-14)20-16(23)11-21(2)17(24)12-26-18(25)13-28-19(27)22-9-3-4-10-22/h5-8H,3-4,9-13H2,1-2H3,(H,20,23)
InChIKeyAPTGXOBRRBPBKX-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863239
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8505889
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 40692886
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378999
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798834
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632974
(3R)-1-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9304559
2-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588778
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744614
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498020

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 8660635) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CSC(=S)N2CCCC2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is APTGXOBRRBPBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-14-5-7-15(8-6-14)20-16(23)11-21(2)17(24)12-26-18(25)13-28-19(27)22-9-3-4-10-22/h5-8H,3-4,9-13H2,1-2H3,(H,20,23).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 423.56 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 8660635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).