7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C32H22ClF3N6O4S — CID 164515986

IUPAC7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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(-c4ccn(C)n4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C32H22ClF3N6O4S/c1-15-10-19(29-28(38-15)21(14-47-29)31(44)45)18-11-17(33)4-5-25(18)46-9-8-42-16(2)39-24-12-22(32(34,35)36)26(23-6-7-41(3)40-23)20(13-37)27(24)30(42)43/h4-7,10-12,14H,8-9H2,1-3H3,(H,44,45)
InChIKeyMLUUANGVJAOYMB-UHFFFAOYSA-N
MW679.08 g/mol
LogP7.01
Rot. Bonds7

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515986) has the molecular formula C32H22ClF3N6O4S and a molecular weight of 679.08 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID164515986
Molecular FormulaC32H22ClF3N6O4S
Molecular Weight679.08 g/mol
Exact Mass678.11
IUPAC Name7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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(-c4ccn(C)n4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C32H22ClF3N6O4S/c1-15-10-19(29-28(38-15)21(14-47-29)31(44)45)18-11-17(33)4-5-25(18)46-9-8-42-16(2)39-24-12-22(32(34,35)36)26(23-6-7-41(3)40-23)20(13-37)27(24)30(42)43/h4-7,10-12,14H,8-9H2,1-3H3,(H,44,45)
InChIKeyMLUUANGVJAOYMB-UHFFFAOYSA-N
XLogP7.01
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.08
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515986) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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-2-methyl-6-(1-methylpyrazol-3-yl)-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-2-methyl-6-(1-methylpyrazol-3-yl)-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(-c4ccn(C)n4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.
What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is MLUUANGVJAOYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF3N6O4S/c1-15-10-19(29-28(38-15)21(14-47-29)31(44)45)18-11-17(33)4-5-25(18)46-9-8-42-16(2)39-24-12-22(32(34,35)36)26(23-6-7-41(3)40-23)20(13-37)27(24)30(42)43/h4-7,10-12,14H,8-9H2,1-3H3,(H,44,45).
What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(1-methylpyrazol-3-yl)-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-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 679.08 g/mol, XLogP of 7.01, 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-2-methyl-6-(1-methylpyrazol-3-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).