2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C18H19N3OS — CID 2114718

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)
InChIKeyQQWLRTCPDKLDOE-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.14
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 2114718) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID2114718
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)
InChIKeyQQWLRTCPDKLDOE-UHFFFAOYSA-N
XLogP4.14
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 2114718) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is QQWLRTCPDKLDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 325.44 g/mol, XLogP of 4.14, 6 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-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2114718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).