5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one

C21H23N3O2S — CID 70425885

IUPAC5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one
SMILESCc1cccnc1CS(=O)c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C
InChIInChI=1S/C21H23N3O2S/c1-12-7-6-8-22-17(12)11-27(26)19-23-15-9-13-14(10-16(15)24-19)21(4,5)18(25)20(13,2)3/h6-10H,11H2,1-5H3,(H,23,24)
InChIKeyOVCMOEISEDLZGL-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.71
Rot. Bonds3

About 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one

5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one (PubChem CID 70425885) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one
PubChem CID70425885
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one
SMILESCc1cccnc1CS(=O)c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C
InChIInChI=1S/C21H23N3O2S/c1-12-7-6-8-22-17(12)11-27(26)19-23-15-9-13-14(10-16(15)24-19)21(4,5)18(25)20(13,2)3/h6-10H,11H2,1-5H3,(H,23,24)
InChIKeyOVCMOEISEDLZGL-UHFFFAOYSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one?
The IUPAC name of 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one (CID 70425885) is 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one.
What is the SMILES notation for 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one?
The canonical SMILES for 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one is Cc1cccnc1CS(=O)c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C.
What is the InChIKey of 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one?
The InChIKey is OVCMOEISEDLZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-12-7-6-8-22-17(12)11-27(26)19-23-15-9-13-14(10-16(15)24-19)21(4,5)18(25)20(13,2)3/h6-10H,11H2,1-5H3,(H,23,24).
What are the key properties of 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one?
5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one has a molecular weight of 381.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-3H-cyclopenta[f]benzimidazol-6-one is sourced from PubChem (CID 70425885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).