N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide

C17H18N2O2S — CID 108802801

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-4-6-14(7-5-11)21-9-8-16(20)19-17-15(10-18)12(2)13(3)22-17/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyHBQQTMAJOYSCKK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.95
Rot. Bonds5

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide (PubChem CID 108802801) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
PubChem CID108802801
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-4-6-14(7-5-11)21-9-8-16(20)19-17-15(10-18)12(2)13(3)22-17/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyHBQQTMAJOYSCKK-UHFFFAOYSA-N
XLogP3.95
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 8720032
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 646088
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
CID 766685
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
N-(3-cyanothiophen-2-yl)-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 18094910
N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-thiophen-2-ylacetamide
CID 1247526
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410985
ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate
CID 2072079

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide (CID 108802801) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide is Cc1ccc(OCCC(=O)Nc2sc(C)c(C)c2C#N)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide?
The InChIKey is HBQQTMAJOYSCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-4-6-14(7-5-11)21-9-8-16(20)19-17-15(10-18)12(2)13(3)22-17/h4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide has a molecular weight of 314.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 108802801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).