1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C21H25N5O2S — CID 2615661

IUPAC1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1
InChIInChI=1S/C21H25N5O2S/c1-14-6-8-17(9-7-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-5-4-10-28-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3/t18-/m0/s1
InChIKeySCOPOHGXBHMNOC-SFHVURJKSA-N
MW411.53 g/mol
LogP3.54
Rot. Bonds7

About 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2615661) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2615661
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1
InChIInChI=1S/C21H25N5O2S/c1-14-6-8-17(9-7-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-5-4-10-28-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3/t18-/m0/s1
InChIKeySCOPOHGXBHMNOC-SFHVURJKSA-N
XLogP3.54
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 8002434
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-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3390775
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
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565580
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565584
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-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41155382
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
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-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4241591

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2615661) is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is SCOPOHGXBHMNOC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-6-8-17(9-7-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-5-4-10-28-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2615661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).