6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine

C24H21N3S — CID 144500452

IUPAC6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc4sccc34)ccc2n1
InChIInChI=1S/C24H21N3S/c1-4-6-8-16(5-2)23-26-21-12-11-17(15-20(21)24(25-3)27-23)18-9-7-10-22-19(18)13-14-28-22/h4-15H,2H2,1,3H3,(H,25,26,27)/b6-4-,16-8+
InChIKeyVEMBIABPVMCXCL-MZENOTDRSA-N
MW383.52 g/mol
LogP6.70
Rot. Bonds5

About 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine

6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine (PubChem CID 144500452) has the molecular formula C24H21N3S and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
PubChem CID144500452
Molecular FormulaC24H21N3S
Molecular Weight383.52 g/mol
Exact Mass383.15
IUPAC Name6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc4sccc34)ccc2n1
InChIInChI=1S/C24H21N3S/c1-4-6-8-16(5-2)23-26-21-12-11-17(15-20(21)24(25-3)27-23)18-9-7-10-22-19(18)13-14-28-22/h4-15H,2H2,1,3H3,(H,25,26,27)/b6-4-,16-8+
InChIKeyVEMBIABPVMCXCL-MZENOTDRSA-N
XLogP6.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
CID 144501059
6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane
CID 144501058
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
CID 144500959
2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile
CID 144501453
6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
CID 144500535
7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine
CID 144501010
6-(2,4-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine
CID 144501057
5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
CID 130452753
N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
CID 144501391
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
CID 155365137
9-[3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-yl]phenyl]-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 88899416

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine?
The IUPAC name of 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine (CID 144500452) is 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine is C=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc4sccc34)ccc2n1.
What is the InChIKey of 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine?
The InChIKey is VEMBIABPVMCXCL-MZENOTDRSA-N. The full InChI is InChI=1S/C24H21N3S/c1-4-6-8-16(5-2)23-26-21-12-11-17(15-20(21)24(25-3)27-23)18-9-7-10-22-19(18)13-14-28-22/h4-15H,2H2,1,3H3,(H,25,26,27)/b6-4-,16-8+.
What are the key properties of 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine?
6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine has a molecular weight of 383.52 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-4-yl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine is sourced from PubChem (CID 144500452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).