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

C22H27N3O2S — CID 2999199

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-4-24-20-10-6-5-9-19(20)23-22(24)28-14-21(26)18-12-15(2)25(16(18)3)13-17-8-7-11-27-17/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3
InChIKeyUSHJAQXSLHPKGR-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.63
Rot. Bonds7

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

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 2999199) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
PubChem CID2999199
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-4-24-20-10-6-5-9-19(20)23-22(24)28-14-21(26)18-12-15(2)25(16(18)3)13-17-8-7-11-27-17/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3
InChIKeyUSHJAQXSLHPKGR-UHFFFAOYSA-N
XLogP4.63
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone (CID 2999199) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone is CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2ccccc21.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is USHJAQXSLHPKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-24-20-10-6-5-9-19(20)23-22(24)28-14-21(26)18-12-15(2)25(16(18)3)13-17-8-7-11-27-17/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-ethylbenzimidazol-2-yl)sulfanylethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 397.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-ethylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 2999199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).