[amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium

C23H18ClF3N5OS+ — CID 6583938

IUPAC[amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium
SMILESN/C(Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)=[NH+]\[C@@H](CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C23H17ClF3N5OS/c24-14-8-9-16-15(11-14)20(13-5-2-1-3-6-13)31-22(29-16)32-21(28)30-19(23(25,26)27)12-17(33)18-7-4-10-34-18/h1-11,19H,12H2,(H3,28,29,30,31,32)/p+1/t19-/m0/s1
InChIKeyLDCQZGZBWGSXQJ-IBGZPJMESA-O
MW504.95 g/mol
LogP4.02
Rot. Bonds6

About [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium

[amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium (PubChem CID 6583938) has the molecular formula C23H18ClF3N5OS+ and a molecular weight of 504.95 g/mol. Its IUPAC name is [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium.

Molecular Properties

Compound Name[amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium
PubChem CID6583938
Molecular FormulaC23H18ClF3N5OS+
Molecular Weight504.95 g/mol
Exact Mass504.09
IUPAC Name[amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium
SMILESN/C(Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)=[NH+]\[C@@H](CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C23H17ClF3N5OS/c24-14-8-9-16-15(11-14)20(13-5-2-1-3-6-13)31-22(29-16)32-21(28)30-19(23(25,26)27)12-17(33)18-7-4-10-34-18/h1-11,19H,12H2,(H3,28,29,30,31,32)/p+1/t19-/m0/s1
InChIKeyLDCQZGZBWGSXQJ-IBGZPJMESA-O
XLogP4.02
TPSA94.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium with MolForge

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Related Compounds

N'-(6-chloro-4-thiophen-2-ylquinazolin-2-yl)methanediamine
CID 142254122
(7-chloro-4-phenylquinazolin-2-yl)hydrazine
CID 71668544
6-chloro-N-(4,6-dimethylpyrimidin-2-yl)-4-phenylquinazolin-2-amine
CID 90254100
2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate
CID 40598517
2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine
CID 87587606
[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate
CID 122684421
6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide
CID 86655537
N-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
CID 20896251
7-chloro-5-phenyl-1,4-benzodiazepin-2-one
CID 23615668
N-[1-(4-chloro-2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55345705
6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline
CID 2931981
5-chloro-N-[(2S)-4-oxo-4-thiophen-2-ylbutan-2-yl]pyridine-2-carboxamide
CID 97330247

Frequently Asked Questions

What is the IUPAC name of [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium?
The IUPAC name of [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium (CID 6583938) is [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium.
What is the SMILES notation for [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium?
The canonical SMILES for [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium is N/C(Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)=[NH+]\[C@@H](CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium?
The InChIKey is LDCQZGZBWGSXQJ-IBGZPJMESA-O. The full InChI is InChI=1S/C23H17ClF3N5OS/c24-14-8-9-16-15(11-14)20(13-5-2-1-3-6-13)31-22(29-16)32-21(28)30-19(23(25,26)27)12-17(33)18-7-4-10-34-18/h1-11,19H,12H2,(H3,28,29,30,31,32)/p+1/t19-/m0/s1.
What are the key properties of [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium?
[amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium has a molecular weight of 504.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(6-chloro-4-phenylquinazolin-2-yl)amino]methylidene]-[(2S)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-yl]azanium is sourced from PubChem (CID 6583938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).