7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C35H25ClF3N5O4S — CID 164516097

IUPAC7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(C)nc(-c2c(C(F)(F)F)cc3nc(C)n(CCOc4ccc(Cl)cc4-c4cc(C)nc5c(C(=O)O)csc45)c(=O)c3c2C#N)c1
InChIInChI=1S/C35H25ClF3N5O4S/c1-16-9-17(2)41-26(10-16)29-23(14-40)30-27(13-25(29)35(37,38)39)43-19(4)44(33(30)45)7-8-48-28-6-5-20(36)12-21(28)22-11-18(3)42-31-24(34(46)47)15-49-32(22)31/h5-6,9-13,15H,7-8H2,1-4H3,(H,46,47)
InChIKeyCANQTBCIXKUEAX-UHFFFAOYSA-N
MW704.13 g/mol
LogP8.29
Rot. Bonds7

About 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516097) has the molecular formula C35H25ClF3N5O4S and a molecular weight of 704.13 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID164516097
Molecular FormulaC35H25ClF3N5O4S
Molecular Weight704.13 g/mol
Exact Mass703.13
IUPAC Name7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(C)nc(-c2c(C(F)(F)F)cc3nc(C)n(CCOc4ccc(Cl)cc4-c4cc(C)nc5c(C(=O)O)csc45)c(=O)c3c2C#N)c1
InChIInChI=1S/C35H25ClF3N5O4S/c1-16-9-17(2)41-26(10-16)29-23(14-40)30-27(13-25(29)35(37,38)39)43-19(4)44(33(30)45)7-8-48-28-6-5-20(36)12-21(28)22-11-18(3)42-31-24(34(46)47)15-49-32(22)31/h5-6,9-13,15H,7-8H2,1-4H3,(H,46,47)
InChIKeyCANQTBCIXKUEAX-UHFFFAOYSA-N
XLogP8.29
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.13
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

7-[5-chloro-2-[2-[5-cyano-6-(4-fluoro-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515984
7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515983
7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516215
7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(3-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516093
7-[5-chloro-2-[2-[5-cyano-6-(3-fluoro-4-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515577
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516180
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyrazol-1-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515849
7-[5-chloro-2-[2-[5-cyano-6-imidazol-1-yl-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515848
7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515992
7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516193
7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516011
7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid
CID 164515853

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516097) is 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(C)nc(-c2c(C(F)(F)F)cc3nc(C)n(CCOc4ccc(Cl)cc4-c4cc(C)nc5c(C(=O)O)csc45)c(=O)c3c2C#N)c1.
What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is CANQTBCIXKUEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClF3N5O4S/c1-16-9-17(2)41-26(10-16)29-23(14-40)30-27(13-25(29)35(37,38)39)43-19(4)44(33(30)45)7-8-48-28-6-5-20(36)12-21(28)22-11-18(3)42-31-24(34(46)47)15-49-32(22)31/h5-6,9-13,15H,7-8H2,1-4H3,(H,46,47).
What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 704.13 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-[5-cyano-6-(4,6-dimethyl-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).