methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate

C14H18N2O4S — CID 9344458

IUPACmethyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
SMILESCNC(=O)c1ccc(NC(=O)CSCCC(=O)OC)cc1
InChIInChI=1S/C14H18N2O4S/c1-15-14(19)10-3-5-11(6-4-10)16-12(17)9-21-8-7-13(18)20-2/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyOKFOWGIGJBJMKH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.28
Rot. Bonds7

About methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 9344458) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
PubChem CID9344458
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
SMILESCNC(=O)c1ccc(NC(=O)CSCCC(=O)OC)cc1
InChIInChI=1S/C14H18N2O4S/c1-15-14(19)10-3-5-11(6-4-10)16-12(17)9-21-8-7-13(18)20-2/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyOKFOWGIGJBJMKH-UHFFFAOYSA-N
XLogP1.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N-methyl-4-[[2-[2-(3-methylphenoxy)ethylsulfanyl]acetyl]amino]benzamide
CID 55535269
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
CID 46632740
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-methylbenzamide
CID 60868348
methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate
CID 17201246

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate (CID 9344458) is methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate is CNC(=O)c1ccc(NC(=O)CSCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is OKFOWGIGJBJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-14(19)10-3-5-11(6-4-10)16-12(17)9-21-8-7-13(18)20-2/h3-6H,7-9H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 310.38 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9344458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).