1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone

C22H27N5O3S — CID 3390775

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C22H27N5O3S/c1-4-29-21-10-6-5-9-19(21)27-22(23-24-25-27)31-14-20(28)18-12-15(2)26(16(18)3)13-17-8-7-11-30-17/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3
InChIKeyAREYGWUVLMEUJV-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.63
Rot. Bonds9

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 3390775) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID3390775
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C22H27N5O3S/c1-4-29-21-10-6-5-9-19(21)27-22(23-24-25-27)31-14-20(28)18-12-15(2)26(16(18)3)13-17-8-7-11-30-17/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3
InChIKeyAREYGWUVLMEUJV-UHFFFAOYSA-N
XLogP3.63
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
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-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 8002434
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2089361
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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
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-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4241591
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4883391
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
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558583
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540942

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 3390775) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone is CCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)n(CC2CCCO2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is AREYGWUVLMEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-29-21-10-6-5-9-19(21)27-22(23-24-25-27)31-14-20(28)18-12-15(2)26(16(18)3)13-17-8-7-11-30-17/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 441.56 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 3390775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).