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

C33H20ClF4N5O4S — CID 164515577

IUPAC7-[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
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4ccncc4F)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C33H20ClF4N5O4S/c1-15-9-20(30-29(41-15)22(14-48-30)32(45)46)19-10-17(34)3-4-26(19)47-8-7-43-16(2)42-25-11-23(33(36,37)38)27(18-5-6-40-13-24(18)35)21(12-39)28(25)31(43)44/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,45,46)
InChIKeyREHLWFFOTJUWBU-UHFFFAOYSA-N
MW694.07 g/mol
LogP7.81
Rot. Bonds7

About 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

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 (PubChem CID 164515577) has the molecular formula C33H20ClF4N5O4S and a molecular weight of 694.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID164515577
Molecular FormulaC33H20ClF4N5O4S
Molecular Weight694.07 g/mol
Exact Mass693.09
IUPAC Name7-[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
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4ccncc4F)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C33H20ClF4N5O4S/c1-15-9-20(30-29(41-15)22(14-48-30)32(45)46)19-10-17(34)3-4-26(19)47-8-7-43-16(2)42-25-11-23(33(36,37)38)27(18-5-6-40-13-24(18)35)21(12-39)28(25)31(43)44/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,45,46)
InChIKeyREHLWFFOTJUWBU-UHFFFAOYSA-N
XLogP7.81
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.07
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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-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-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-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-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-[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-[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-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4ccncc4F)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.
What is the InChIKey of 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?
The InChIKey is REHLWFFOTJUWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClF4N5O4S/c1-15-9-20(30-29(41-15)22(14-48-30)32(45)46)19-10-17(34)3-4-26(19)47-8-7-43-16(2)42-25-11-23(33(36,37)38)27(18-5-6-40-13-24(18)35)21(12-39)28(25)31(43)44/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 694.07 g/mol, XLogP of 7.81, 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-(3-fluoro-4-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 164515577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).