2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid

C14H13F3N2O4S — CID 21003561

IUPAC2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(SC(C)C(=O)O)c2cc1OC
InChIInChI=1S/C14H13F3N2O4S/c1-6(12(20)21)24-11-7-4-9(22-2)10(23-3)5-8(7)18-13(19-11)14(15,16)17/h4-6H,1-3H3,(H,20,21)
InChIKeyKEOIHLVMSQPSNU-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.23
Rot. Bonds5

About 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid

2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid (PubChem CID 21003561) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
PubChem CID21003561
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(SC(C)C(=O)O)c2cc1OC
InChIInChI=1S/C14H13F3N2O4S/c1-6(12(20)21)24-11-7-4-9(22-2)10(23-3)5-8(7)18-13(19-11)14(15,16)17/h4-6H,1-3H3,(H,20,21)
InChIKeyKEOIHLVMSQPSNU-UHFFFAOYSA-N
XLogP3.23
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
CID 21003552
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
4-chloro-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
CID 22693550
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
4-(furan-2-ylmethylsulfanyl)-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
CID 21003558
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole
CID 21003525
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
N-tert-butyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003434
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
CID 21003513

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid (CID 21003561) is 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid is COc1cc2nc(C(F)(F)F)nc(SC(C)C(=O)O)c2cc1OC.
What is the InChIKey of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
The InChIKey is KEOIHLVMSQPSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-6(12(20)21)24-11-7-4-9(22-2)10(23-3)5-8(7)18-13(19-11)14(15,16)17/h4-6H,1-3H3,(H,20,21).
What are the key properties of 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid has a molecular weight of 362.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 21003561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).