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

C26H28N2OS — CID 134122164

IUPAC3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCCn1c(CCSc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H28N2OS/c1-2-28-22(14-17-30-20-11-4-3-5-12-20)27-24-21-13-7-6-10-19(21)18-26(15-8-9-16-26)23(24)25(28)29/h3-7,10-13H,2,8-9,14-18H2,1H3
InChIKeyRKBORBKVSZZHPE-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.63
Rot. Bonds5

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

3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 134122164) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID134122164
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCCn1c(CCSc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H28N2OS/c1-2-28-22(14-17-30-20-11-4-3-5-12-20)27-24-21-13-7-6-10-19(21)18-26(15-8-9-16-26)23(24)25(28)29/h3-7,10-13H,2,8-9,14-18H2,1H3
InChIKeyRKBORBKVSZZHPE-UHFFFAOYSA-N
XLogP5.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 134122164) is 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is CCn1c(CCSc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is RKBORBKVSZZHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-2-28-22(14-17-30-20-11-4-3-5-12-20)27-24-21-13-7-6-10-19(21)18-26(15-8-9-16-26)23(24)25(28)29/h3-7,10-13H,2,8-9,14-18H2,1H3.
What are the key properties of 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 416.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 134122164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).