3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide

C22H24N2O4S — CID 86878385

IUPAC3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c2c(C)c(C(=O)Nc3cccc4c3CCN(S(C)(=O)=O)C4)oc12
InChIInChI=1S/C22H24N2O4S/c1-13-8-9-14(2)20-19(13)15(3)21(28-20)22(25)23-18-7-5-6-16-12-24(29(4,26)27)11-10-17(16)18/h5-9H,10-12H2,1-4H3,(H,23,25)
InChIKeyASNAYKMJLODFHN-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.93
Rot. Bonds3

About 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide

3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide (PubChem CID 86878385) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
PubChem CID86878385
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c2c(C)c(C(=O)Nc3cccc4c3CCN(S(C)(=O)=O)C4)oc12
InChIInChI=1S/C22H24N2O4S/c1-13-8-9-14(2)20-19(13)15(3)21(28-20)22(25)23-18-7-5-6-16-12-24(29(4,26)27)11-10-17(16)18/h5-9H,10-12H2,1-4H3,(H,23,25)
InChIKeyASNAYKMJLODFHN-UHFFFAOYSA-N
XLogP3.93
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 47071501
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 86878423
4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 86878447
2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 57493265
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
CID 86890472
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791
3,4,7-trimethyl-N-[2-(propan-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 52743373
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide (CID 86878385) is 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide is Cc1ccc(C)c2c(C)c(C(=O)Nc3cccc4c3CCN(S(C)(=O)=O)C4)oc12.
What is the InChIKey of 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide?
The InChIKey is ASNAYKMJLODFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13-8-9-14(2)20-19(13)15(3)21(28-20)22(25)23-18-7-5-6-16-12-24(29(4,26)27)11-10-17(16)18/h5-9H,10-12H2,1-4H3,(H,23,25).
What are the key properties of 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide?
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).