[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate

C17H17NO4S — CID 2540210

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SC)cc1
InChIInChI=1S/C17H17NO4S/c1-21-13-9-7-12(8-10-13)18-16(19)11-22-17(20)14-5-3-4-6-15(14)23-2/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyZJHWZGSNEUNPNX-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.21
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2540210) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2540210
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SC)cc1
InChIInChI=1S/C17H17NO4S/c1-21-13-9-7-12(8-10-13)18-16(19)11-22-17(20)14-5-3-4-6-15(14)23-2/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyZJHWZGSNEUNPNX-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535424
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334495
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075546
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2335269
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8701813
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 16618617
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2540210) is [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccccc2SC)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is ZJHWZGSNEUNPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-21-13-9-7-12(8-10-13)18-16(19)11-22-17(20)14-5-3-4-6-15(14)23-2/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 331.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2540210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).