1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone

C25H22N2O3S — CID 2105571

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ccc3ccccc3n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O3S/c1-16-11-20(17(2)27(16)13-18-7-9-23-24(12-18)30-15-29-23)22(28)14-31-25-10-8-19-5-3-4-6-21(19)26-25/h3-12H,13-15H2,1-2H3
InChIKeyNXJWAZJBDHCPJF-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.41
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone (PubChem CID 2105571) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
PubChem CID2105571
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ccc3ccccc3n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O3S/c1-16-11-20(17(2)27(16)13-18-7-9-23-24(12-18)30-15-29-23)22(28)14-31-25-10-8-19-5-3-4-6-21(19)26-25/h3-12H,13-15H2,1-2H3
InChIKeyNXJWAZJBDHCPJF-UHFFFAOYSA-N
XLogP5.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone
CID 163768047
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2097816
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2099111
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154762946
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7675719
3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2659862
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2103069
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857557
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone (CID 2105571) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone is Cc1cc(C(=O)CSc2ccc3ccccc3n2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
The InChIKey is NXJWAZJBDHCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-11-20(17(2)27(16)13-18-7-9-23-24(12-18)30-15-29-23)22(28)14-31-25-10-8-19-5-3-4-6-21(19)26-25/h3-12H,13-15H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone has a molecular weight of 430.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 2105571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).