ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate

C28H30N2O3S — CID 2306034

IUPACethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C28H30N2O3S/c1-2-33-23(31)19-34-27-29-25-22-14-8-7-13-21(22)17-28(15-9-4-10-16-28)24(25)26(32)30(27)18-20-11-5-3-6-12-20/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3
InChIKeyFCJSVIDDHBXSTR-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.37
Rot. Bonds6

About ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate

ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate (PubChem CID 2306034) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate
PubChem CID2306034
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Nameethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C28H30N2O3S/c1-2-33-23(31)19-34-27-29-25-22-14-8-7-13-21(22)17-28(15-9-4-10-16-28)24(25)26(32)30(27)18-20-11-5-3-6-12-20/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3
InChIKeyFCJSVIDDHBXSTR-UHFFFAOYSA-N
XLogP5.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate with MolForge

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Related Compounds

6,6-dimethyl-5,6,10,11-tetrahydro-7H,9H-benzo[h][1,3]thiazino[2,3-b]quinazolin-7-one
CID 760966
2-(butylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1''-cyclopentan]-4(6H)-one
CID 1602258
Ethyl 7-oxo-5,7,9,10-tetrahydrospiro[benzo[h][1,3]thiazolo[2,3-b]quinazoline-6,1'-cyclopentane]-10-carboxylate
CID 2876018
ST51039832
CID 2885748
6,6-dimethyl-5,6,9,10-tetrahydro-7H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-7-one
CID 767493
3-allyl-2-(benzylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
CID 1581910
Ccg-2979
CID 1602323
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 2-(ethylthio)-3-methyl-
CID 690268
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 3-methyl-2-((phenylmethyl)thio)-
CID 560925
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetonitrile
CID 661738
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetamide
CID 661841
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
CID 1620764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate (CID 2306034) is ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate?
The InChIKey is FCJSVIDDHBXSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-2-33-23(31)19-34-27-29-25-22-14-8-7-13-21(22)17-28(15-9-4-10-16-28)24(25)26(32)30(27)18-20-11-5-3-6-12-20/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3.
What are the key properties of ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate?
ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate has a molecular weight of 474.63 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate is sourced from PubChem (CID 2306034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).