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

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Related Compounds

2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
CID 650929
3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 134122164
S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
CID 23822547
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512

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).