2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C28H30N2O2S — CID 46870295

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(SCc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C28H30N2O2S/c1-3-17-30-26(31)24-25(29-27(30)33-19-20-11-13-22(32-2)14-12-20)23-10-6-5-9-21(23)18-28(24)15-7-4-8-16-28/h3,5-6,9-14H,1,4,7-8,15-19H2,2H3
InChIKeyJNVORFHODIUPKI-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.16
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 46870295) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID46870295
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(SCc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C28H30N2O2S/c1-3-17-30-26(31)24-25(29-27(30)33-19-20-11-13-22(32-2)14-12-20)23-10-6-5-9-21(23)18-28(24)15-7-4-8-16-28/h3,5-6,9-14H,1,4,7-8,15-19H2,2H3
InChIKeyJNVORFHODIUPKI-UHFFFAOYSA-N
XLogP6.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.16
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 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 46870295) is 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is C=CCn1c(SCc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is JNVORFHODIUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-3-17-30-26(31)24-25(29-27(30)33-19-20-11-13-22(32-2)14-12-20)23-10-6-5-9-21(23)18-28(24)15-7-4-8-16-28/h3,5-6,9-14H,1,4,7-8,15-19H2,2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 458.63 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 46870295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).