N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C19H24N2O3S — CID 2080432

IUPACN-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCOCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C19H24N2O3S/c1-13-11-18(14(2)21(13)9-10-24-4)19(23)12-25-17-7-5-16(6-8-17)20-15(3)22/h5-8,11H,9-10,12H2,1-4H3,(H,20,22)
InChIKeyWQBKGTJPOPZNAU-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.68
Rot. Bonds8

About N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2080432) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2080432
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC NameN-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCOCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C19H24N2O3S/c1-13-11-18(14(2)21(13)9-10-24-4)19(23)12-25-17-7-5-16(6-8-17)20-15(3)22/h5-8,11H,9-10,12H2,1-4H3,(H,20,22)
InChIKeyWQBKGTJPOPZNAU-UHFFFAOYSA-N
XLogP3.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 2080432) is N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is COCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is WQBKGTJPOPZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-13-11-18(14(2)21(13)9-10-24-4)19(23)12-25-17-7-5-16(6-8-17)20-15(3)22/h5-8,11H,9-10,12H2,1-4H3,(H,20,22).
What are the key properties of N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 360.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2080432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).