(4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione

C26H35NO5SSi — CID 10767758

IUPAC(4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione
SMILESCCCCC1=C(OC(C)C)C(=O)C2=C(CN(S(=O)(=O)c3ccccc3)C/C2=C\[Si](C)(C)C)C1=O
InChIInChI=1S/C26H35NO5SSi/c1-7-8-14-21-24(28)22-16-27(33(30,31)20-12-10-9-11-13-20)15-19(17-34(4,5)6)23(22)25(29)26(21)32-18(2)3/h9-13,17-18H,7-8,14-16H2,1-6H3/b19-17+
InChIKeyBCOUVDYIYCAAEL-HTXNQAPBSA-N
MW501.72 g/mol
LogP4.81
Rot. Bonds8

About (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione

(4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione (PubChem CID 10767758) has the molecular formula C26H35NO5SSi and a molecular weight of 501.72 g/mol. Its IUPAC name is (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione.

Molecular Properties

Compound Name(4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione
PubChem CID10767758
Molecular FormulaC26H35NO5SSi
Molecular Weight501.72 g/mol
Exact Mass501.20
IUPAC Name(4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione
SMILESCCCCC1=C(OC(C)C)C(=O)C2=C(CN(S(=O)(=O)c3ccccc3)C/C2=C\[Si](C)(C)C)C1=O
InChIInChI=1S/C26H35NO5SSi/c1-7-8-14-21-24(28)22-16-27(33(30,31)20-12-10-9-11-13-20)15-19(17-34(4,5)6)23(22)25(29)26(21)32-18(2)3/h9-13,17-18H,7-8,14-16H2,1-6H3/b19-17+
InChIKeyBCOUVDYIYCAAEL-HTXNQAPBSA-N
XLogP4.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione?
The IUPAC name of (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione (CID 10767758) is (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione.
What is the SMILES notation for (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione?
The canonical SMILES for (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione is CCCCC1=C(OC(C)C)C(=O)C2=C(CN(S(=O)(=O)c3ccccc3)C/C2=C\[Si](C)(C)C)C1=O.
What is the InChIKey of (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione?
The InChIKey is BCOUVDYIYCAAEL-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H35NO5SSi/c1-7-8-14-21-24(28)22-16-27(33(30,31)20-12-10-9-11-13-20)15-19(17-34(4,5)6)23(22)25(29)26(21)32-18(2)3/h9-13,17-18H,7-8,14-16H2,1-6H3/b19-17+.
What are the key properties of (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione?
(4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione has a molecular weight of 501.72 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(benzenesulfonyl)-7-butyl-6-propan-2-yloxy-4-(trimethylsilylmethylidene)-1,3-dihydroisoquinoline-5,8-dione is sourced from PubChem (CID 10767758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).