2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C25H26N2OS — CID 135522146

IUPAC2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCc1ccc2c(c1)-c1nc(SCc3ccccc3)[nH]c(=O)c1C1(CCCCC1)C2
InChIInChI=1S/C25H26N2OS/c1-17-10-11-19-15-25(12-6-3-7-13-25)21-22(20(19)14-17)26-24(27-23(21)28)29-16-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3,(H,26,27,28)
InChIKeyQLFSIONEZUDWSH-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.80
Rot. Bonds3

About 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135522146) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135522146
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCc1ccc2c(c1)-c1nc(SCc3ccccc3)[nH]c(=O)c1C1(CCCCC1)C2
InChIInChI=1S/C25H26N2OS/c1-17-10-11-19-15-25(12-6-3-7-13-25)21-22(20(19)14-17)26-24(27-23(21)28)29-16-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3,(H,26,27,28)
InChIKeyQLFSIONEZUDWSH-UHFFFAOYSA-N
XLogP5.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135457075
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-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
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-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135843625
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
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 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135522146) is 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cc1ccc2c(c1)-c1nc(SCc3ccccc3)[nH]c(=O)c1C1(CCCCC1)C2.
What is the InChIKey of 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is QLFSIONEZUDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-17-10-11-19-15-25(12-6-3-7-13-25)21-22(20(19)14-17)26-24(27-23(21)28)29-16-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3,(H,26,27,28).
What are the key properties of 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 402.56 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135522146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).