1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone

C19H20N2O2S — CID 112815341

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1ccc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc1
InChIInChI=1S/C19H20N2O2S/c1-13-6-7-19(20-10-13)24-12-18(22)17-9-14(2)21(15(17)3)11-16-5-4-8-23-16/h4-10H,11-12H2,1-3H3
InChIKeyDUYZQPMJHJOWLY-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.42
Rot. Bonds6

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 112815341) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID112815341
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1ccc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc1
InChIInChI=1S/C19H20N2O2S/c1-13-6-7-19(20-10-13)24-12-18(22)17-9-14(2)21(15(17)3)11-16-5-4-8-23-16/h4-10H,11-12H2,1-3H3
InChIKeyDUYZQPMJHJOWLY-UHFFFAOYSA-N
XLogP4.42
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16581180
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7416431
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4796840
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819863
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 112783745
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3630948
2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 99839142
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2084447
2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 40846796
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982828

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone (CID 112815341) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone is Cc1ccc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is DUYZQPMJHJOWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13-6-7-19(20-10-13)24-12-18(22)17-9-14(2)21(15(17)3)11-16-5-4-8-23-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 340.45 g/mol, XLogP of 4.42, 6 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-[(5-methyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 112815341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).