2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C22H23NOS — CID 2079377

IUPAC2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSC(c2ccccc2)c2ccccc2)c(C)n1C
InChIInChI=1S/C22H23NOS/c1-16-14-20(17(2)23(16)3)21(24)15-25-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,22H,15H2,1-3H3
InChIKeyRBGQKHUKPJBDKK-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.35
Rot. Bonds6

About 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2079377) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2079377
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSC(c2ccccc2)c2ccccc2)c(C)n1C
InChIInChI=1S/C22H23NOS/c1-16-14-20(17(2)23(16)3)21(24)15-25-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,22H,15H2,1-3H3
InChIKeyRBGQKHUKPJBDKK-UHFFFAOYSA-N
XLogP5.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2079377) is 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSC(c2ccccc2)c2ccccc2)c(C)n1C.
What is the InChIKey of 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is RBGQKHUKPJBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-16-14-20(17(2)23(16)3)21(24)15-25-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,22H,15H2,1-3H3.
What are the key properties of 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 349.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2079377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).