N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide

C17H19N3O2S — CID 51119050

IUPACN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSC)cc1
InChIInChI=1S/C17H19N3O2S/c1-11-12(2)20(13-5-7-14(22-3)8-6-13)17(15(11)9-18)19-16(21)10-23-4/h5-8H,10H2,1-4H3,(H,19,21)
InChIKeyWOOHGGYXLONBGN-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.28
Rot. Bonds5

About N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide (PubChem CID 51119050) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
PubChem CID51119050
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSC)cc1
InChIInChI=1S/C17H19N3O2S/c1-11-12(2)20(13-5-7-14(22-3)8-6-13)17(15(11)9-18)19-16(21)10-23-4/h5-8H,10H2,1-4H3,(H,19,21)
InChIKeyWOOHGGYXLONBGN-UHFFFAOYSA-N
XLogP3.28
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(methylamino)acetamide
CID 18131908
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
CID 18132003
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24585095
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18131925
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24584932
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34433084
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 35800993
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584950
N-(2-chlorophenyl)-2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 38172110
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 55842996

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide (CID 51119050) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide is COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSC)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide?
The InChIKey is WOOHGGYXLONBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-12(2)20(13-5-7-14(22-3)8-6-13)17(15(11)9-18)19-16(21)10-23-4/h5-8H,10H2,1-4H3,(H,19,21).
What are the key properties of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide?
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide has a molecular weight of 329.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 51119050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).