8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C23H22N2O4S2 — CID 59214092

IUPAC8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1C=C2CCN(S(=O)(=O)c3ccc(-c4ccon4)s3)CC2(Cc2ccccc2)CC1
InChIInChI=1S/C23H22N2O4S2/c26-19-8-11-23(15-17-4-2-1-3-5-17)16-25(12-9-18(23)14-19)31(27,28)22-7-6-21(30-22)20-10-13-29-24-20/h1-7,10,13-14H,8-9,11-12,15-16H2
InChIKeyCADHCDPJDWLQCN-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.32
Rot. Bonds5

About 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 59214092) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID59214092
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1C=C2CCN(S(=O)(=O)c3ccc(-c4ccon4)s3)CC2(Cc2ccccc2)CC1
InChIInChI=1S/C23H22N2O4S2/c26-19-8-11-23(15-17-4-2-1-3-5-17)16-25(12-9-18(23)14-19)31(27,28)22-7-6-21(30-22)20-10-13-29-24-20/h1-7,10,13-14H,8-9,11-12,15-16H2
InChIKeyCADHCDPJDWLQCN-UHFFFAOYSA-N
XLogP4.32
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 59214092) is 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is O=C1C=C2CCN(S(=O)(=O)c3ccc(-c4ccon4)s3)CC2(Cc2ccccc2)CC1.
What is the InChIKey of 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is CADHCDPJDWLQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c26-19-8-11-23(15-17-4-2-1-3-5-17)16-25(12-9-18(23)14-19)31(27,28)22-7-6-21(30-22)20-10-13-29-24-20/h1-7,10,13-14H,8-9,11-12,15-16H2.
What are the key properties of 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 454.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 59214092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).