4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid

C12H10F3N3O2S — CID 106429595

IUPAC4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(NCCSC(F)(F)F)ncnc2c1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)21-4-3-16-10-8-2-1-7(11(19)20)5-9(8)17-6-18-10/h1-2,5-6H,3-4H2,(H,19,20)(H,16,17,18)
InChIKeyWZJNFERBBXRYIP-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.99
Rot. Bonds5

About 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid

4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid (PubChem CID 106429595) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid
PubChem CID106429595
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(NCCSC(F)(F)F)ncnc2c1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)21-4-3-16-10-8-2-1-7(11(19)20)5-9(8)17-6-18-10/h1-2,5-6H,3-4H2,(H,19,20)(H,16,17,18)
InChIKeyWZJNFERBBXRYIP-UHFFFAOYSA-N
XLogP2.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.99
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

4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
4-(2-acetamidoethylamino)quinazoline-7-carboxylic acid
CID 63263209
4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid
CID 113465719
4-(4-methoxybutylamino)quinazoline-7-carboxylic acid
CID 63263517
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]quinazoline-7-carboxylic acid
CID 106400993
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinazoline-7-carboxylic acid
CID 115455108
5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid
CID 114187784
4-[(5-methyl-1,2-oxazol-3-yl)methylamino]quinazoline-7-carboxylic acid
CID 63263557
4-(oxolan-2-ylmethylamino)quinazoline-7-carboxylic acid
CID 16641766
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid (CID 106429595) is 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(NCCSC(F)(F)F)ncnc2c1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid?
The InChIKey is WZJNFERBBXRYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)21-4-3-16-10-8-2-1-7(11(19)20)5-9(8)17-6-18-10/h1-2,5-6H,3-4H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid?
4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid is sourced from PubChem (CID 106429595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).