2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C20H22N2O2S — CID 8009805

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1noc(C)c1CSCC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C20H22N2O2S/c1-13-10-18(15(3)22(13)17-8-6-5-7-9-17)20(23)12-25-11-19-14(2)21-24-16(19)4/h5-10H,11-12H2,1-4H3
InChIKeyYDFQFPASHKULAV-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.82
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 8009805) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID8009805
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1noc(C)c1CSCC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C20H22N2O2S/c1-13-10-18(15(3)22(13)17-8-6-5-7-9-17)20(23)12-25-11-19-14(2)21-24-16(19)4/h5-10H,11-12H2,1-4H3
InChIKeyYDFQFPASHKULAV-UHFFFAOYSA-N
XLogP4.82
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 8009805) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1noc(C)c1CSCC(=O)c1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is YDFQFPASHKULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13-10-18(15(3)22(13)17-8-6-5-7-9-17)20(23)12-25-11-19-14(2)21-24-16(19)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 354.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8009805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).