3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C21H26N2O2S — CID 23612518

IUPAC3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCn1c(SCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H26N2O2S/c1-2-23-19(25)17-18(22-20(23)26-13-12-24)16-9-5-4-8-15(16)14-21(17)10-6-3-7-11-21/h4-5,8-9,24H,2-3,6-7,10-14H2,1H3
InChIKeyFTLYFVQRMSPYTD-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.77
Rot. Bonds4

About 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 23612518) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID23612518
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCn1c(SCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H26N2O2S/c1-2-23-19(25)17-18(22-20(23)26-13-12-24)16-9-5-4-8-15(16)14-21(17)10-6-3-7-11-21/h4-5,8-9,24H,2-3,6-7,10-14H2,1H3
InChIKeyFTLYFVQRMSPYTD-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 23612518) is 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is CCn1c(SCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is FTLYFVQRMSPYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-23-19(25)17-18(22-20(23)26-13-12-24)16-9-5-4-8-15(16)14-21(17)10-6-3-7-11-21/h4-5,8-9,24H,2-3,6-7,10-14H2,1H3.
What are the key properties of 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 370.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 23612518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).