4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C19H19NO3S — CID 68993747

IUPAC4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(S(C)(=O)=O)ccc2C(c2ccc3occc3c2)C1
InChIInChI=1S/C19H19NO3S/c1-20-11-15-10-16(24(2,21)22)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-23-19/h3-10,18H,11-12H2,1-2H3
InChIKeyHZDYZKZHOBYUDN-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.41
Rot. Bonds2

About 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline

4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 68993747) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID68993747
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(S(C)(=O)=O)ccc2C(c2ccc3occc3c2)C1
InChIInChI=1S/C19H19NO3S/c1-20-11-15-10-16(24(2,21)22)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-23-19/h3-10,18H,11-12H2,1-2H3
InChIKeyHZDYZKZHOBYUDN-UHFFFAOYSA-N
XLogP3.41
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 68993747) is 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(S(C)(=O)=O)ccc2C(c2ccc3occc3c2)C1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HZDYZKZHOBYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-20-11-15-10-16(24(2,21)22)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-23-19/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 341.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-2-methyl-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68993747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).