3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid

C18H19N3O2S — CID 91964442

IUPAC3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid
SMILESCCC(C)C(Nc1nc(-c2cccs2)nc2ccccc12)C(=O)O
InChIInChI=1S/C18H19N3O2S/c1-3-11(2)15(18(22)23)20-16-12-7-4-5-8-13(12)19-17(21-16)14-9-6-10-24-14/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyMIJYGXYQHZZRRX-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.27
Rot. Bonds6

About 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid

3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid (PubChem CID 91964442) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid
PubChem CID91964442
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid
SMILESCCC(C)C(Nc1nc(-c2cccs2)nc2ccccc12)C(=O)O
InChIInChI=1S/C18H19N3O2S/c1-3-11(2)15(18(22)23)20-16-12-7-4-5-8-13(12)19-17(21-16)14-9-6-10-24-14/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyMIJYGXYQHZZRRX-UHFFFAOYSA-N
XLogP4.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
CID 725448
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
6-[(2-thiophen-2-ylquinazolin-4-yl)amino]hexanoic acid
CID 91964437
N-benzyl-2-thiophen-2-ylquinazolin-4-amine
CID 2573787
1-tert-butyl-3-[2-[(2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]urea
CID 42809298
N-[2-(2-methoxyphenyl)ethyl]-2-thiophen-2-ylquinazolin-4-amine
CID 91964419
4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol
CID 91964343
N-(3,3-diphenylpropyl)-2-thiophen-2-ylquinazolin-4-amine
CID 121377415
2-thiophen-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]quinazolin-4-amine
CID 24508292
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 7606818
(2S)-N-(ethylcarbamoyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 7606681
N-(2,4-dimethylphenyl)-2-thiophen-2-ylquinazolin-4-amine
CID 91964365

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid (CID 91964442) is 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid is CCC(C)C(Nc1nc(-c2cccs2)nc2ccccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid?
The InChIKey is MIJYGXYQHZZRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-11(2)15(18(22)23)20-16-12-7-4-5-8-13(12)19-17(21-16)14-9-6-10-24-14/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid?
3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid has a molecular weight of 341.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 91964442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).