(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial

C21H18FN3OS — CID 155364863

IUPAC(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial
SMILESC=C/C(=C\C=S)CNc1ncnc2c(OC)cc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C21H18FN3OS/c1-3-14(8-9-27)12-23-21-18-10-16(15-4-6-17(22)7-5-15)11-19(26-2)20(18)24-13-25-21/h3-11,13H,1,12H2,2H3,(H,23,24,25)/b14-8+
InChIKeyMNMACDBFQJIJRN-RIYZIHGNSA-N
MW379.46 g/mol
LogP4.97
Rot. Bonds7

About (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial

(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial (PubChem CID 155364863) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial.

Molecular Properties

Compound Name(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial
PubChem CID155364863
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial
SMILESC=C/C(=C\C=S)CNc1ncnc2c(OC)cc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C21H18FN3OS/c1-3-14(8-9-27)12-23-21-18-10-16(15-4-6-17(22)7-5-15)11-19(26-2)20(18)24-13-25-21/h3-11,13H,1,12H2,2H3,(H,23,24,25)/b14-8+
InChIKeyMNMACDBFQJIJRN-RIYZIHGNSA-N
XLogP4.97
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial?
The IUPAC name of (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial (CID 155364863) is (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial.
What is the SMILES notation for (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial?
The canonical SMILES for (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial is C=C/C(=C\C=S)CNc1ncnc2c(OC)cc(-c3ccc(F)cc3)cc12.
What is the InChIKey of (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial?
The InChIKey is MNMACDBFQJIJRN-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-3-14(8-9-27)12-23-21-18-10-16(15-4-6-17(22)7-5-15)11-19(26-2)20(18)24-13-25-21/h3-11,13H,1,12H2,2H3,(H,23,24,25)/b14-8+.
What are the key properties of (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial?
(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial has a molecular weight of 379.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial is sourced from PubChem (CID 155364863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).