[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C24H29NO6S — CID 24526063

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(SC)c(NC(C)=O)c2)ccc1OCCC(C)C
InChIInChI=1S/C24H29NO6S/c1-15(2)10-11-30-21-8-6-18(13-22(21)29-4)24(28)31-14-20(27)17-7-9-23(32-5)19(12-17)25-16(3)26/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,26)
InChIKeyWAKDCSOHXMVIDM-UHFFFAOYSA-N
MW459.56 g/mol
LogP4.84
Rot. Bonds11

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 24526063) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID24526063
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(SC)c(NC(C)=O)c2)ccc1OCCC(C)C
InChIInChI=1S/C24H29NO6S/c1-15(2)10-11-30-21-8-6-18(13-22(21)29-4)24(28)31-14-20(27)17-7-9-23(32-5)19(12-17)25-16(3)26/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,26)
InChIKeyWAKDCSOHXMVIDM-UHFFFAOYSA-N
XLogP4.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501437
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501417
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24576951
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 26968947
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 55306326
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501403
[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 42487122
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 27197789
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 24526063) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)c2ccc(SC)c(NC(C)=O)c2)ccc1OCCC(C)C.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is WAKDCSOHXMVIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-15(2)10-11-30-21-8-6-18(13-22(21)29-4)24(28)31-14-20(27)17-7-9-23(32-5)19(12-17)25-16(3)26/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,26).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 459.56 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 24526063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).