2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

C20H22N2O3S — CID 3459088

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22N2O3S/c1-13-10-16(14(2)22(13)11-15-6-5-9-24-15)18(23)12-26-20-21-17-7-3-4-8-19(17)25-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyFMPHHVFXOVHBPR-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.40
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 3459088) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID3459088
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22N2O3S/c1-13-10-16(14(2)22(13)11-15-6-5-9-24-15)18(23)12-26-20-21-17-7-3-4-8-19(17)25-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyFMPHHVFXOVHBPR-UHFFFAOYSA-N
XLogP4.40
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone with MolForge

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Related Compounds

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ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (CID 3459088) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is FMPHHVFXOVHBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-10-16(14(2)22(13)11-15-6-5-9-24-15)18(23)12-26-20-21-17-7-3-4-8-19(17)25-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 370.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 3459088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).