4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one

C23H23NO4S — CID 149407130

IUPAC4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)cc3c2OC(C2CC2)C3)c2ccccc2c1=O
InChIInChI=1S/C23H23NO4S/c1-24-12-20(17-5-3-4-6-18(17)23(24)25)19-10-14(13-29(2,26)27)9-16-11-21(15-7-8-15)28-22(16)19/h3-6,9-10,12,15,21H,7-8,11,13H2,1-2H3
InChIKeyYQMZFSOQCFSMDF-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one

4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one (PubChem CID 149407130) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one
PubChem CID149407130
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)cc3c2OC(C2CC2)C3)c2ccccc2c1=O
InChIInChI=1S/C23H23NO4S/c1-24-12-20(17-5-3-4-6-18(17)23(24)25)19-10-14(13-29(2,26)27)9-16-11-21(15-7-8-15)28-22(16)19/h3-6,9-10,12,15,21H,7-8,11,13H2,1-2H3
InChIKeyYQMZFSOQCFSMDF-UHFFFAOYSA-N
XLogP3.46
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one (CID 149407130) is 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(CS(C)(=O)=O)cc3c2OC(C2CC2)C3)c2ccccc2c1=O.
What is the InChIKey of 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one?
The InChIKey is YQMZFSOQCFSMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-24-12-20(17-5-3-4-6-18(17)23(24)25)19-10-14(13-29(2,26)27)9-16-11-21(15-7-8-15)28-22(16)19/h3-6,9-10,12,15,21H,7-8,11,13H2,1-2H3.
What are the key properties of 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one?
4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one has a molecular weight of 409.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 149407130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).