2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C16H17N3OS — CID 2079893

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C
InChIInChI=1S/C16H17N3OS/c1-10-8-12(11(2)19(10)3)15(20)9-21-16-17-13-6-4-5-7-14(13)18-16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyYXKSWCXZPKBETA-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.49
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2079893) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2079893
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C
InChIInChI=1S/C16H17N3OS/c1-10-8-12(11(2)19(10)3)15(20)9-21-16-17-13-6-4-5-7-14(13)18-16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyYXKSWCXZPKBETA-UHFFFAOYSA-N
XLogP3.49
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2079893) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is YXKSWCXZPKBETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-8-12(11(2)19(10)3)15(20)9-21-16-17-13-6-4-5-7-14(13)18-16/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 299.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2079893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).