4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid

C26H15ClF3N5O4S — CID 164515456

IUPAC4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ncnc2c(C(=O)O)csc12
InChIInChI=1S/C26H15ClF3N5O4S/c1-12-34-18-7-14(26(28,29)30)6-13(9-31)20(18)24(36)35(12)4-5-39-19-3-2-15(27)8-16(19)21-23-22(33-11-32-21)17(10-40-23)25(37)38/h2-3,6-8,10-11H,4-5H2,1H3,(H,37,38)
InChIKeyAVRBBUJFQUSUOR-UHFFFAOYSA-N
MW585.95 g/mol
LogP5.70
Rot. Bonds6

About 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid

4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 164515456) has the molecular formula C26H15ClF3N5O4S and a molecular weight of 585.95 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID164515456
Molecular FormulaC26H15ClF3N5O4S
Molecular Weight585.95 g/mol
Exact Mass585.05
IUPAC Name4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ncnc2c(C(=O)O)csc12
InChIInChI=1S/C26H15ClF3N5O4S/c1-12-34-18-7-14(26(28,29)30)6-13(9-31)20(18)24(36)35(12)4-5-39-19-3-2-15(27)8-16(19)21-23-22(33-11-32-21)17(10-40-23)25(37)38/h2-3,6-8,10-11H,4-5H2,1H3,(H,37,38)
InChIKeyAVRBBUJFQUSUOR-UHFFFAOYSA-N
XLogP5.70
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.95
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid (CID 164515456) is 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ncnc2c(C(=O)O)csc12.
What is the InChIKey of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is AVRBBUJFQUSUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF3N5O4S/c1-12-34-18-7-14(26(28,29)30)6-13(9-31)20(18)24(36)35(12)4-5-39-19-3-2-15(27)8-16(19)21-23-22(33-11-32-21)17(10-40-23)25(37)38/h2-3,6-8,10-11H,4-5H2,1H3,(H,37,38).
What are the key properties of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid?
4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 585.95 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 164515456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).