N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine

C21H25N3O2S — CID 126640055

IUPACN-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine
SMILESC=CCOc1nc(SCCN=C)nc2c1C(C)(C)Cc1ccc(OC)cc1-2
InChIInChI=1S/C21H25N3O2S/c1-6-10-26-19-17-18(23-20(24-19)27-11-9-22-4)16-12-15(25-5)8-7-14(16)13-21(17,2)3/h6-8,12H,1,4,9-11,13H2,2-3,5H3
InChIKeyVVGLOYJOIWOFKM-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.34
Rot. Bonds8

About N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine

N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine (PubChem CID 126640055) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine.

Molecular Properties

Compound NameN-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine
PubChem CID126640055
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine
SMILESC=CCOc1nc(SCCN=C)nc2c1C(C)(C)Cc1ccc(OC)cc1-2
InChIInChI=1S/C21H25N3O2S/c1-6-10-26-19-17-18(23-20(24-19)27-11-9-22-4)16-12-15(25-5)8-7-14(16)13-21(17,2)3/h6-8,12H,1,4,9-11,13H2,2-3,5H3
InChIKeyVVGLOYJOIWOFKM-UHFFFAOYSA-N
XLogP4.34
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine?
The IUPAC name of N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine (CID 126640055) is N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine.
What is the SMILES notation for N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine?
The canonical SMILES for N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine is C=CCOc1nc(SCCN=C)nc2c1C(C)(C)Cc1ccc(OC)cc1-2.
What is the InChIKey of N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine?
The InChIKey is VVGLOYJOIWOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-6-10-26-19-17-18(23-20(24-19)27-11-9-22-4)16-12-15(25-5)8-7-14(16)13-21(17,2)3/h6-8,12H,1,4,9-11,13H2,2-3,5H3.
What are the key properties of N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine?
N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine has a molecular weight of 383.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine is sourced from PubChem (CID 126640055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).