9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C26H28N2OS — CID 135457075

IUPAC9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccc(C)cc2-3)cc1
InChIInChI=1S/C26H28N2OS/c1-17-6-9-19(10-7-17)16-30-25-27-23-21-14-18(2)8-11-20(21)15-26(12-4-3-5-13-26)22(23)24(29)28-25/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,27,28,29)
InChIKeyJNPQYLNMAWKKKL-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.10
Rot. Bonds3

About 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135457075) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135457075
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccc(C)cc2-3)cc1
InChIInChI=1S/C26H28N2OS/c1-17-6-9-19(10-7-17)16-30-25-27-23-21-14-18(2)8-11-20(21)15-26(12-4-3-5-13-26)22(23)24(29)28-25/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,27,28,29)
InChIKeyJNPQYLNMAWKKKL-UHFFFAOYSA-N
XLogP6.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one with MolForge

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Related Compounds

2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135522146
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578
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
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one
CID 1385674
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535013
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135608538

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135457075) is 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cc1ccc(CSc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccc(C)cc2-3)cc1.
What is the InChIKey of 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is JNPQYLNMAWKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-17-6-9-19(10-7-17)16-30-25-27-23-21-14-18(2)8-11-20(21)15-26(12-4-3-5-13-26)22(23)24(29)28-25/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 416.59 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135457075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).