(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate

C26H26N2O3S — CID 126575010

IUPAC(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
SMILESCc1ccc(OC(=O)CSc2nc3c(c(=O)n2C)C2(CCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C26H26N2O3S/c1-17-9-11-19(12-10-17)31-21(29)16-32-25-27-23-20-8-4-3-7-18(20)15-26(13-5-6-14-26)22(23)24(30)28(25)2/h3-4,7-12H,5-6,13-16H2,1-2H3
InChIKeyAVUARRCHNDOOSB-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.82
Rot. Bonds4

About (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate

(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate (PubChem CID 126575010) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
PubChem CID126575010
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
SMILESCc1ccc(OC(=O)CSc2nc3c(c(=O)n2C)C2(CCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C26H26N2O3S/c1-17-9-11-19(12-10-17)31-21(29)16-32-25-27-23-20-8-4-3-7-18(20)15-26(13-5-6-14-26)22(23)24(30)28(25)2/h3-4,7-12H,5-6,13-16H2,1-2H3
InChIKeyAVUARRCHNDOOSB-UHFFFAOYSA-N
XLogP4.82
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate with MolForge

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
ethyl 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)acetate
CID 23762741
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135539423
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
2-hydrazinyl-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 1359211
3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23771205
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958
2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide
CID 1120171
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3830589
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate
CID 1265313

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate?
The IUPAC name of (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate (CID 126575010) is (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate.
What is the SMILES notation for (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate?
The canonical SMILES for (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate is Cc1ccc(OC(=O)CSc2nc3c(c(=O)n2C)C2(CCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate?
The InChIKey is AVUARRCHNDOOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17-9-11-19(12-10-17)31-21(29)16-32-25-27-23-20-8-4-3-7-18(20)15-26(13-5-6-14-26)22(23)24(30)28(25)2/h3-4,7-12H,5-6,13-16H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate?
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate has a molecular weight of 446.57 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate is sourced from PubChem (CID 126575010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).