2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

C21H26N2OS — CID 135427509

IUPAC2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCCCCSCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H26N2OS/c1-2-3-12-25-14-17-22-19-16-9-5-4-8-15(16)13-21(10-6-7-11-21)18(19)20(24)23-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,22,23,24)
InChIKeyLDHQDFOGNADUKO-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.84
Rot. Bonds5

About 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 135427509) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID135427509
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCCCCSCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H26N2OS/c1-2-3-12-25-14-17-22-19-16-9-5-4-8-15(16)13-21(10-6-7-11-21)18(19)20(24)23-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,22,23,24)
InChIKeyLDHQDFOGNADUKO-UHFFFAOYSA-N
XLogP4.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one with MolForge

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Related Compounds

2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135400164
2-Chloromethyl-5,5-diethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516038
2-(butylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1''-cyclopentan]-4(6H)-one
CID 1602258
Ccg-2979
CID 1602323
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-((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
3-phenethyl-2-(propylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 1870310
2-(Diethylaminomethyl)-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one
CID 135450618
2,5,5-Triethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516037
2-[(5-Ethyl-4-hydroxy-5-methyl-5,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]acetamide
CID 135473914

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 135427509) is 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is CCCCSCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is LDHQDFOGNADUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-2-3-12-25-14-17-22-19-16-9-5-4-8-15(16)13-21(10-6-7-11-21)18(19)20(24)23-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,22,23,24).
What are the key properties of 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 354.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 135427509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).