1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone

C20H21NO3S — CID 8895200

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-11-19(15(2)21(14)12-17-5-4-10-24-17)20(22)13-25-18-8-6-16(23-3)7-9-18/h4-11H,12-13H2,1-3H3
InChIKeyPEKLKEKCYOJEMK-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.73
Rot. Bonds7

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 8895200) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID8895200
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-11-19(15(2)21(14)12-17-5-4-10-24-17)20(22)13-25-18-8-6-16(23-3)7-9-18/h4-11H,12-13H2,1-3H3
InChIKeyPEKLKEKCYOJEMK-UHFFFAOYSA-N
XLogP4.73
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone (CID 8895200) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is PEKLKEKCYOJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-11-19(15(2)21(14)12-17-5-4-10-24-17)20(22)13-25-18-8-6-16(23-3)7-9-18/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 355.46 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 8895200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).