N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide

C13H17F2N3O2S — CID 107485115

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide
SMILESCc1sc(NC(=O)CN(CCO)CC(F)F)c(C#N)c1C
InChIInChI=1S/C13H17F2N3O2S/c1-8-9(2)21-13(10(8)5-16)17-12(20)7-18(3-4-19)6-11(14)15/h11,19H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyUXDOGMGNLYRSPZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.73
Rot. Bonds7

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide (PubChem CID 107485115) has the molecular formula C13H17F2N3O2S and a molecular weight of 317.36 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide
PubChem CID107485115
Molecular FormulaC13H17F2N3O2S
Molecular Weight317.36 g/mol
Exact Mass317.10
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide
SMILESCc1sc(NC(=O)CN(CCO)CC(F)F)c(C#N)c1C
InChIInChI=1S/C13H17F2N3O2S/c1-8-9(2)21-13(10(8)5-16)17-12(20)7-18(3-4-19)6-11(14)15/h11,19H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyUXDOGMGNLYRSPZ-UHFFFAOYSA-N
XLogP1.73
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide (CID 107485115) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide is Cc1sc(NC(=O)CN(CCO)CC(F)F)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide?
The InChIKey is UXDOGMGNLYRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2S/c1-8-9(2)21-13(10(8)5-16)17-12(20)7-18(3-4-19)6-11(14)15/h11,19H,3-4,6-7H2,1-2H3,(H,17,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide has a molecular weight of 317.36 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide is sourced from PubChem (CID 107485115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).