4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one

C26H24N2OS — CID 23853342

IUPAC4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
SMILESC#CCSc1nc2c(n(Cc3ccccc3)c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H24N2OS/c1-2-16-30-24-25(29)28(18-19-10-4-3-5-11-19)23-22(27-24)21-13-7-6-12-20(21)17-26(23)14-8-9-15-26/h1,3-7,10-13H,8-9,14-18H2
InChIKeyCYBCSBVVMKCLLC-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.05
Rot. Bonds4

About 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one

4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one (PubChem CID 23853342) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
PubChem CID23853342
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
SMILESC#CCSc1nc2c(n(Cc3ccccc3)c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H24N2OS/c1-2-16-30-24-25(29)28(18-19-10-4-3-5-11-19)23-22(27-24)21-13-7-6-12-20(21)17-26(23)14-8-9-15-26/h1,3-7,10-13H,8-9,14-18H2
InChIKeyCYBCSBVVMKCLLC-UHFFFAOYSA-N
XLogP5.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one?
The IUPAC name of 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one (CID 23853342) is 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one.
What is the SMILES notation for 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one?
The canonical SMILES for 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one is C#CCSc1nc2c(n(Cc3ccccc3)c1=O)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one?
The InChIKey is CYBCSBVVMKCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-2-16-30-24-25(29)28(18-19-10-4-3-5-11-19)23-22(27-24)21-13-7-6-12-20(21)17-26(23)14-8-9-15-26/h1,3-7,10-13H,8-9,14-18H2.
What are the key properties of 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one?
4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one has a molecular weight of 412.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one is sourced from PubChem (CID 23853342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).