2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one

C19H19N3O3S — CID 14458574

IUPAC2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(S(C)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H19N3O3S/c1-19(2)12-8-14-15(9-13(12)22-18(19)23)21-17(20-14)11-6-5-10(26(4)24)7-16(11)25-3/h5-9H,1-4H3,(H,20,21)(H,22,23)
InChIKeyQWQSYPLDOIAGAG-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.21
Rot. Bonds3

About 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one

2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 14458574) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID14458574
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(S(C)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H19N3O3S/c1-19(2)12-8-14-15(9-13(12)22-18(19)23)21-17(20-14)11-6-5-10(26(4)24)7-16(11)25-3/h5-9H,1-4H3,(H,20,21)(H,22,23)
InChIKeyQWQSYPLDOIAGAG-UHFFFAOYSA-N
XLogP3.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one (CID 14458574) is 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one is COc1cc(S(C)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3.
What is the InChIKey of 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is QWQSYPLDOIAGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2)12-8-14-15(9-13(12)22-18(19)23)21-17(20-14)11-6-5-10(26(4)24)7-16(11)25-3/h5-9H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 369.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylsulfinylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 14458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).