1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

C22H26N2O2S — CID 3639903

IUPAC1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C
InChIInChI=1S/C22H26N2O2S/c1-14-10-22(23-20-9-7-6-8-18(14)20)27-13-21(25)19-11-15(2)24(17(19)4)16(3)12-26-5/h6-11,16H,12-13H2,1-5H3
InChIKeyZSOIFLCTMBQOCZ-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.14
Rot. Bonds7

About 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 3639903) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID3639903
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C
InChIInChI=1S/C22H26N2O2S/c1-14-10-22(23-20-9-7-6-8-18(14)20)27-13-21(25)19-11-15(2)24(17(19)4)16(3)12-26-5/h6-11,16H,12-13H2,1-5H3
InChIKeyZSOIFLCTMBQOCZ-UHFFFAOYSA-N
XLogP5.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 3639903) is 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is COCC(C)n1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C.
What is the InChIKey of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is ZSOIFLCTMBQOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14-10-22(23-20-9-7-6-8-18(14)20)27-13-21(25)19-11-15(2)24(17(19)4)16(3)12-26-5/h6-11,16H,12-13H2,1-5H3.
What are the key properties of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 382.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 3639903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).