5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one

C21H25N3O2S — CID 70421632

IUPAC5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3c(cc21)NC(c1ccc(SC)cc1OC)N3
InChIInChI=1S/C21H25N3O2S/c1-6-24-17-11-16-15(10-14(17)21(2,3)20(24)25)22-19(23-16)13-8-7-12(27-5)9-18(13)26-4/h7-11,19,22-23H,6H2,1-5H3
InChIKeyPQMQLXNPADMNFE-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.60
Rot. Bonds4

About 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one

5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 70421632) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID70421632
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3c(cc21)NC(c1ccc(SC)cc1OC)N3
InChIInChI=1S/C21H25N3O2S/c1-6-24-17-11-16-15(10-14(17)21(2,3)20(24)25)22-19(23-16)13-8-7-12(27-5)9-18(13)26-4/h7-11,19,22-23H,6H2,1-5H3
InChIKeyPQMQLXNPADMNFE-UHFFFAOYSA-N
XLogP4.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 70421632) is 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one is CCN1C(=O)C(C)(C)c2cc3c(cc21)NC(c1ccc(SC)cc1OC)N3.
What is the InChIKey of 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is PQMQLXNPADMNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-6-24-17-11-16-15(10-14(17)21(2,3)20(24)25)22-19(23-16)13-8-7-12(27-5)9-18(13)26-4/h7-11,19,22-23H,6H2,1-5H3.
What are the key properties of 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 383.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 70421632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).