1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone

C25H30N2O2S — CID 2418061

IUPAC1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(C)c2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)cc(C)c2c1
InChIInChI=1S/C25H30N2O2S/c1-15-9-17(3)25-21(10-15)16(2)11-24(26-25)30-14-23(28)22-12-18(4)27(19(22)5)13-20-7-6-8-29-20/h9-12,20H,6-8,13-14H2,1-5H3/t20-/m1/s1
InChIKeyYBNGKMUISOLAHX-HXUWFJFHSA-N
MW422.59 g/mol
LogP5.73
Rot. Bonds6

About 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone (PubChem CID 2418061) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
PubChem CID2418061
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(C)c2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)cc(C)c2c1
InChIInChI=1S/C25H30N2O2S/c1-15-9-17(3)25-21(10-15)16(2)11-24(26-25)30-14-23(28)22-12-18(4)27(19(22)5)13-20-7-6-8-29-20/h9-12,20H,6-8,13-14H2,1-5H3/t20-/m1/s1
InChIKeyYBNGKMUISOLAHX-HXUWFJFHSA-N
XLogP5.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43029359
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 5224792
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2653821
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 7665354
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 9207975
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615661
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4880915
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8570032

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone (CID 2418061) is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone is Cc1cc(C)c2nc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)cc(C)c2c1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is YBNGKMUISOLAHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-15-9-17(3)25-21(10-15)16(2)11-24(26-25)30-14-23(28)22-12-18(4)27(19(22)5)13-20-7-6-8-29-20/h9-12,20H,6-8,13-14H2,1-5H3/t20-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone?
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 422.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 2418061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).