N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide

C18H20ClNO2S — CID 138110304

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide
SMILESCC(C)=CCOc1cc(NC(=O)Cc2ccsc2C)ccc1Cl
InChIInChI=1S/C18H20ClNO2S/c1-12(2)6-8-22-17-11-15(4-5-16(17)19)20-18(21)10-14-7-9-23-13(14)3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)
InChIKeyXTMNMRWCUHLNIY-UHFFFAOYSA-N
MW349.88 g/mol
LogP5.24
Rot. Bonds6

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide (PubChem CID 138110304) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide
PubChem CID138110304
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide
SMILESCC(C)=CCOc1cc(NC(=O)Cc2ccsc2C)ccc1Cl
InChIInChI=1S/C18H20ClNO2S/c1-12(2)6-8-22-17-11-15(4-5-16(17)19)20-18(21)10-14-7-9-23-13(14)3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)
InChIKeyXTMNMRWCUHLNIY-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.88
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline
CID 91422379
N-(4-acetamidophenyl)-2-(2-chloro-5-methylphenoxy)acetamide
CID 7731856
2-(2-chloro-5-methylphenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 7642767
N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide
CID 3000896
2-chloroacetyl chloride;2-chloro-N-(4-chloro-3-methoxyphenyl)acetamide
CID 143179500
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 31182814
N-(4-acetylphenyl)-2-(2,5-dichlorophenoxy)acetamide
CID 724281
N-(4-chloro-3-methoxyphenyl)-5-hydroxypentanamide
CID 107623363
2-(2,5-dichlorophenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7185406
N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide
CID 70686938
2-(2,5-dichlorophenoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 108751372
2-(2-chloro-5-methylphenoxy)-N-(4-cyanophenyl)acetamide
CID 7642831

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide (CID 138110304) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide is CC(C)=CCOc1cc(NC(=O)Cc2ccsc2C)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide?
The InChIKey is XTMNMRWCUHLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-12(2)6-8-22-17-11-15(4-5-16(17)19)20-18(21)10-14-7-9-23-13(14)3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide has a molecular weight of 349.88 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide is sourced from PubChem (CID 138110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).