6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid

C18H19N3O2S — CID 91964437

IUPAC6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C18H19N3O2S/c22-16(23)10-2-1-5-11-19-17-13-7-3-4-8-14(13)20-18(21-17)15-9-6-12-24-15/h3-4,6-9,12H,1-2,5,10-11H2,(H,22,23)(H,19,20,21)
InChIKeyNSJAHTKUPXTDLA-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.42
Rot. Bonds8

About 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid

6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid (PubChem CID 91964437) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid
PubChem CID91964437
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C18H19N3O2S/c22-16(23)10-2-1-5-11-19-17-13-7-3-4-8-14(13)20-18(21-17)15-9-6-12-24-15/h3-4,6-9,12H,1-2,5,10-11H2,(H,22,23)(H,19,20,21)
InChIKeyNSJAHTKUPXTDLA-UHFFFAOYSA-N
XLogP4.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-thiophen-2-ylquinazolin-4-amine
CID 2579035
1-tert-butyl-3-[2-[(2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]urea
CID 42809298
2-[2-[(2-thiophen-2-ylquinazolin-4-yl)amino]ethylsulfonyl]ethanol
CID 19392297
N-(3,3-diphenylpropyl)-2-thiophen-2-ylquinazolin-4-amine
CID 121377415
N-benzyl-2-thiophen-2-ylquinazolin-4-amine
CID 2573787
N-[2-(2-methoxyphenyl)ethyl]-2-thiophen-2-ylquinazolin-4-amine
CID 91964419
N-(pyridin-2-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine
CID 2576648
4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol
CID 91964343
N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine
CID 91964418
piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone
CID 26448373
3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid
CID 91964442
3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propanoic acid
CID 7728857

Frequently Asked Questions

What is the IUPAC name of 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid (CID 91964437) is 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid is O=C(O)CCCCCNc1nc(-c2cccs2)nc2ccccc12.
What is the InChIKey of 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid?
The InChIKey is NSJAHTKUPXTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-16(23)10-2-1-5-11-19-17-13-7-3-4-8-14(13)20-18(21-17)15-9-6-12-24-15/h3-4,6-9,12H,1-2,5,10-11H2,(H,22,23)(H,19,20,21).
What are the key properties of 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid?
6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid has a molecular weight of 341.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 91964437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).