3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

C24H24N2O2S — CID 5125777

IUPAC3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C24H24N2O2S/c1-28-18-10-8-16(9-11-18)15-26-22(27)20-21(25-23(26)29)19-7-3-2-6-17(19)14-24(20)12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3,(H,25,29)
InChIKeyRNVFFFOLSZJBRZ-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.00
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 5125777) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID5125777
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C24H24N2O2S/c1-28-18-10-8-16(9-11-18)15-26-22(27)20-21(25-23(26)29)19-7-3-2-6-17(19)14-24(20)12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3,(H,25,29)
InChIKeyRNVFFFOLSZJBRZ-UHFFFAOYSA-N
XLogP5.00
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
2-phenylspiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]-3-one
CID 910003
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852
3-[2-(3-iodopropoxy)ethyl]-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 134257148
3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 702333
3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 2150405
12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
CID 650929
1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
CID 139074486
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 46871602
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 5125777) is 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is COc1ccc(Cn2c(=S)[nH]c3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is RNVFFFOLSZJBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-28-18-10-8-16(9-11-18)15-26-22(27)20-21(25-23(26)29)19-7-3-2-6-17(19)14-24(20)12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3,(H,25,29).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 404.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 5125777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).