2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C30H33NO6S — CID 14771520

IUPAC2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCc1oc2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C30H33NO6S/c1-4-26-30(25-8-5-6-9-27(25)37-26)38(32,33)24-12-10-23(11-13-24)36-17-7-15-31-16-14-21-18-28(34-2)29(35-3)19-22(21)20-31/h5-6,8-13,18-19H,4,7,14-17,20H2,1-3H3
InChIKeySWJWCTFWLIVBED-UHFFFAOYSA-N
MW535.66 g/mol
LogP5.67
Rot. Bonds10

About 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 14771520) has the molecular formula C30H33NO6S and a molecular weight of 535.66 g/mol. Its IUPAC name is 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID14771520
Molecular FormulaC30H33NO6S
Molecular Weight535.66 g/mol
Exact Mass535.20
IUPAC Name2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCc1oc2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C30H33NO6S/c1-4-26-30(25-8-5-6-9-27(25)37-26)38(32,33)24-12-10-23(11-13-24)36-17-7-15-31-16-14-21-18-28(34-2)29(35-3)19-22(21)20-31/h5-6,8-13,18-19H,4,7,14-17,20H2,1-3H3
InChIKeySWJWCTFWLIVBED-UHFFFAOYSA-N
XLogP5.67
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 14771520) is 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CCc1oc2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is SWJWCTFWLIVBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6S/c1-4-26-30(25-8-5-6-9-27(25)37-26)38(32,33)24-12-10-23(11-13-24)36-17-7-15-31-16-14-21-18-28(34-2)29(35-3)19-22(21)20-31/h5-6,8-13,18-19H,4,7,14-17,20H2,1-3H3.
What are the key properties of 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 535.66 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-ethyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14771520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).