4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide

C16H17NO3S — CID 24535621

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccccc2O)c(C)s1
InChIInChI=1S/C16H17NO3S/c1-10-9-12(11(2)21-10)14(18)7-8-16(20)17-13-5-3-4-6-15(13)19/h3-6,9,19H,7-8H2,1-2H3,(H,17,20)
InChIKeyNUZWLYXEVUGURS-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.67
Rot. Bonds5

About 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide (PubChem CID 24535621) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
PubChem CID24535621
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccccc2O)c(C)s1
InChIInChI=1S/C16H17NO3S/c1-10-9-12(11(2)21-10)14(18)7-8-16(20)17-13-5-3-4-6-15(13)19/h3-6,9,19H,7-8H2,1-2H3,(H,17,20)
InChIKeyNUZWLYXEVUGURS-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604396
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 7969004
4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 27700487
4-(2,5-dimethylthiophen-3-yl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxobutanamide
CID 46518580
4-(2,5-dimethylthiophen-3-yl)-N-(3-methyl-2-pyridinyl)-4-oxobutanamide
CID 18107073
N-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 9413379
N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide
CID 33031537
methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
CID 26886717
N-(3,5-dimethoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 17426438
N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 119618427
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide (CID 24535621) is 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)Nc2ccccc2O)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide?
The InChIKey is NUZWLYXEVUGURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-9-12(11(2)21-10)14(18)7-8-16(20)17-13-5-3-4-6-15(13)19/h3-6,9,19H,7-8H2,1-2H3,(H,17,20).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide has a molecular weight of 303.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 24535621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).