3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C26H28N2O2S — CID 1384776

IUPAC3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=C(C)CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H28N2O2S/c1-18(2)17-31-25-27-23-21-11-5-4-9-19(21)15-26(12-6-3-7-13-26)22(23)24(29)28(25)16-20-10-8-14-30-20/h4-5,8-11,14H,1,3,6-7,12-13,15-17H2,2H3
InChIKeyWKJQIQLVPKQTTD-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.98
Rot. Bonds5

About 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 1384776) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID1384776
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=C(C)CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H28N2O2S/c1-18(2)17-31-25-27-23-21-11-5-4-9-19(21)15-26(12-6-3-7-13-26)22(23)24(29)28(25)16-20-10-8-14-30-20/h4-5,8-11,14H,1,3,6-7,12-13,15-17H2,2H3
InChIKeyWKJQIQLVPKQTTD-UHFFFAOYSA-N
XLogP5.98
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 1384776) is 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is C=C(C)CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is WKJQIQLVPKQTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-18(2)17-31-25-27-23-21-11-5-4-9-19(21)15-26(12-6-3-7-13-26)22(23)24(29)28(25)16-20-10-8-14-30-20/h4-5,8-11,14H,1,3,6-7,12-13,15-17H2,2H3.
What are the key properties of 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 432.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 1384776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).