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

C31H20ClF3N6O4S — CID 164515848

IUPAC7-[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
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-n4ccnc4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C31H20ClF3N6O4S/c1-15-9-19(28-26(38-15)21(13-46-28)30(43)44)18-10-17(32)3-4-24(18)45-8-7-41-16(2)39-23-11-22(31(33,34)35)27(40-6-5-37-14-40)20(12-36)25(23)29(41)42/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,43,44)
InChIKeyWCDGAEFXDMXEIU-UHFFFAOYSA-N
MW665.05 g/mol
LogP6.80
Rot. Bonds7

About 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

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 (PubChem CID 164515848) has the molecular formula C31H20ClF3N6O4S and a molecular weight of 665.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID164515848
Molecular FormulaC31H20ClF3N6O4S
Molecular Weight665.05 g/mol
Exact Mass664.09
IUPAC Name7-[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
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-n4ccnc4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C31H20ClF3N6O4S/c1-15-9-19(28-26(38-15)21(13-46-28)30(43)44)18-10-17(32)3-4-24(18)45-8-7-41-16(2)39-23-11-22(31(33,34)35)27(40-6-5-37-14-40)20(12-36)25(23)29(41)42/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,43,44)
InChIKeyWCDGAEFXDMXEIU-UHFFFAOYSA-N
XLogP6.80
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-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-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-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-(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-(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-(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
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-[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-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515855
7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 155571206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-n4ccnc4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.
What is the InChIKey of 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?
The InChIKey is WCDGAEFXDMXEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF3N6O4S/c1-15-9-19(28-26(38-15)21(13-46-28)30(43)44)18-10-17(32)3-4-24(18)45-8-7-41-16(2)39-23-11-22(31(33,34)35)27(40-6-5-37-14-40)20(12-36)25(23)29(41)42/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 665.05 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164515848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).