N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide

C13H17NO3S — CID 3359591

IUPACN-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSC(C)C(C)=O)cc1
InChIInChI=1S/C13H17NO3S/c1-9(15)10(2)18-8-13(16)14-11-4-6-12(17-3)7-5-11/h4-7,10H,8H2,1-3H3,(H,14,16)
InChIKeyZWXJEOUITWYVPK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.34
Rot. Bonds6

About N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide

N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide (PubChem CID 3359591) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide
PubChem CID3359591
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSC(C)C(C)=O)cc1
InChIInChI=1S/C13H17NO3S/c1-9(15)10(2)18-8-13(16)14-11-4-6-12(17-3)7-5-11/h4-7,10H,8H2,1-3H3,(H,14,16)
InChIKeyZWXJEOUITWYVPK-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N-(4-methoxyphenyl)-4-methyl-3-oxopentanamide
CID 10752233
2-(3-amino-2-methylpropyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 66225221
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24706009
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731528
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide (CID 3359591) is N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide is COc1ccc(NC(=O)CSC(C)C(C)=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide?
The InChIKey is ZWXJEOUITWYVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(15)10(2)18-8-13(16)14-11-4-6-12(17-3)7-5-11/h4-7,10H,8H2,1-3H3,(H,14,16).
What are the key properties of N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide?
N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide has a molecular weight of 267.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 3359591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).