3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C20H24N2OS — CID 719127

IUPAC3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H24N2OS/c1-3-22-18(23)16-17(21-19(22)24-2)15-10-6-5-9-14(15)13-20(16)11-7-4-8-12-20/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
InChIKeyAFGDRVXPCMLENL-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.41
Rot. Bonds2

About 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 719127) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID719127
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H24N2OS/c1-3-22-18(23)16-17(21-19(22)24-2)15-10-6-5-9-14(15)13-20(16)11-7-4-8-12-20/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
InChIKeyAFGDRVXPCMLENL-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135400164
10,11,12,13-tetrahydro-5H-spiro[azepino[2,1-b]benzo[h]quinazoline-6,1'-cyclopentan]-7(9H)-one
CID 656342
2-(butylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1''-cyclopentan]-4(6H)-one
CID 1602258
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
Acetic acid, ((4,6-dihydro-4-oxo-3-(phenylmethyl)spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-2-yl)thio)-, ethyl ester
CID 2306034
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetonitrile
CID 661738

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 719127) is 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is AFGDRVXPCMLENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-3-22-18(23)16-17(21-19(22)24-2)15-10-6-5-9-14(15)13-20(16)11-7-4-8-12-20/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 340.49 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 719127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).