N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C23H27NO4S — CID 43074199

IUPACN-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccccc2SC2CCCC2)cc1OC
InChIInChI=1S/C23H27NO4S/c1-27-20-13-11-16(15-21(20)28-2)19(25)12-14-23(26)24-18-9-5-6-10-22(18)29-17-7-3-4-8-17/h5-6,9-11,13,15,17H,3-4,7-8,12,14H2,1-2H3,(H,24,26)
InChIKeyVOQJBJCQRLLLNY-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.34
Rot. Bonds9

About N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 43074199) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID43074199
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC NameN-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccccc2SC2CCCC2)cc1OC
InChIInChI=1S/C23H27NO4S/c1-27-20-13-11-16(15-21(20)28-2)19(25)12-14-23(26)24-18-9-5-6-10-22(18)29-17-7-3-4-8-17/h5-6,9-11,13,15,17H,3-4,7-8,12,14H2,1-2H3,(H,24,26)
InChIKeyVOQJBJCQRLLLNY-UHFFFAOYSA-N
XLogP5.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyclopentylsulfanylphenyl)-3-fluoro-4-methoxybenzamide
CID 31915342
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
5-chloro-N-(2-cyclopentylsulfanylphenyl)pentanamide
CID 43696000
N-(2-cyclopentylsulfanylphenyl)-4-(methylamino)butanamide
CID 60841702
N-(2-cyclopentylsulfanylphenyl)-5-fluoro-2-methoxybenzamide
CID 55615222
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 167871152
4-methoxy-3-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 51090288
3-amino-N-(2-cyclopentylsulfanylphenyl)-3-phenylpropanamide;hydrochloride
CID 119950014
2-amino-N-(2-cyclopentylsulfanylphenyl)-3-methoxypropanamide
CID 81083432
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
N-(2-cyclopentylsulfanylphenyl)-2-(3-fluorophenyl)acetamide
CID 32558856
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 43074199) is N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)Nc2ccccc2SC2CCCC2)cc1OC.
What is the InChIKey of N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is VOQJBJCQRLLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-27-20-13-11-16(15-21(20)28-2)19(25)12-14-23(26)24-18-9-5-6-10-22(18)29-17-7-3-4-8-17/h5-6,9-11,13,15,17H,3-4,7-8,12,14H2,1-2H3,(H,24,26).
What are the key properties of N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 413.54 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 43074199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).