[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C20H22N2O5S — CID 2673777

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H22N2O5S/c1-22(2)19(24)13-5-7-14(8-6-13)21-18(23)12-27-20(25)16-10-9-15(28-4)11-17(16)26-3/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyJKJBKVUXANMCLQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.91
Rot. Bonds7

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2673777) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2673777
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H22N2O5S/c1-22(2)19(24)13-5-7-14(8-6-13)21-18(23)12-27-20(25)16-10-9-15(28-4)11-17(16)26-3/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyJKJBKVUXANMCLQ-UHFFFAOYSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586962
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014067
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2448432
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2673777) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is JKJBKVUXANMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-22(2)19(24)13-5-7-14(8-6-13)21-18(23)12-27-20(25)16-10-9-15(28-4)11-17(16)26-3/h5-11H,12H2,1-4H3,(H,21,23).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2673777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).