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

C25H26N2OS — CID 560925

IUPAC2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCn1c(SCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H26N2OS/c1-27-23(28)21-22(26-24(27)29-17-18-10-4-2-5-11-18)20-13-7-6-12-19(20)16-25(21)14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyGJVVEXOLUAEKGZ-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.50
Rot. Bonds3

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

2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 560925) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID560925
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCn1c(SCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H26N2OS/c1-27-23(28)21-22(26-24(27)29-17-18-10-4-2-5-11-18)20-13-7-6-12-19(20)16-25(21)14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyGJVVEXOLUAEKGZ-UHFFFAOYSA-N
XLogP5.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one 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
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
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
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
2-((2-methylallyl)thio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 1842961
2-(isopropylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 1850823

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 560925) is 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cn1c(SCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is GJVVEXOLUAEKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-27-23(28)21-22(26-24(27)29-17-18-10-4-2-5-11-18)20-13-7-6-12-19(20)16-25(21)14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 402.56 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 560925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).