2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid

C12H9F3N2O3S — CID 21003786

IUPAC2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
SMILESCOc1ccc2c(SCC(=O)O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C12H9F3N2O3S/c1-20-6-2-3-7-8(4-6)16-11(12(13,14)15)17-10(7)21-5-9(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKeyGECQKEFMNDJTSS-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.83
Rot. Bonds4

About 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid

2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid (PubChem CID 21003786) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
PubChem CID21003786
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
SMILESCOc1ccc2c(SCC(=O)O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C12H9F3N2O3S/c1-20-6-2-3-7-8(4-6)16-11(12(13,14)15)17-10(7)21-5-9(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKeyGECQKEFMNDJTSS-UHFFFAOYSA-N
XLogP2.83
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
CID 21003552
6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21003748
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433067
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 21003732
2-[ethyl-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]ethanol
CID 110433325
N-(3-chloro-4-methoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 30144590
2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid
CID 3731867
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 43814879
N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 110431380
2-(7-methoxy-4-methylquinolin-2-yl)acetic acid
CID 82574913
7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid (CID 21003786) is 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid is COc1ccc2c(SCC(=O)O)nc(C(F)(F)F)nc2c1.
What is the InChIKey of 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
The InChIKey is GECQKEFMNDJTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-20-6-2-3-7-8(4-6)16-11(12(13,14)15)17-10(7)21-5-9(18)19/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid has a molecular weight of 318.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 21003786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).