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

C17H18N2O2S — CID 2852487

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C17H18N2O2S/c1-4-15(21-13-8-6-5-7-9-13)16(20)19-17-14(10-18)11(2)12(3)22-17/h5-9,15H,4H2,1-3H3,(H,19,20)
InChIKeyROSPOSVATMJOGV-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.03
Rot. Bonds5

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

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide (PubChem CID 2852487) 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)-2-phenoxybutanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide
PubChem CID2852487
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C17H18N2O2S/c1-4-15(21-13-8-6-5-7-9-13)16(20)19-17-14(10-18)11(2)12(3)22-17/h5-9,15H,4H2,1-3H3,(H,19,20)
InChIKeyROSPOSVATMJOGV-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide (CID 2852487) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide?
The InChIKey is ROSPOSVATMJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-15(21-13-8-6-5-7-9-13)16(20)19-17-14(10-18)11(2)12(3)22-17/h5-9,15H,4H2,1-3H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenoxybutanamide has a molecular weight of 314.41 g/mol, XLogP of 4.03, 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)-2-phenoxybutanamide is sourced from PubChem (CID 2852487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).