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7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C33H21ClF3N5O4S — CID 164515578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4ccccc4C#N)nc3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C33H21ClF3N5O4S/c1-16-11-22(30-28(39-16)23(15-47-30)32(44)45)21-12-19(34)7-8-26(21)46-10-9-42-17(2)40-25-13-24(33(35,36)37)27(41-29(25)31(42)43)20-6-4-3-5-18(20)14-38/h3-8,11-13,15H,9-10H2,1-2H3,(H,44,45)
InChIKeyONPPXLUUQFAKKJ-UHFFFAOYSA-N
MW676.08 g/mol
LogP7.67
Rot. Bonds7

About 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515578) has the molecular formula C33H21ClF3N5O4S and a molecular weight of 676.08 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID164515578
Molecular FormulaC33H21ClF3N5O4S
Molecular Weight676.08 g/mol
Exact Mass675.10
IUPAC Name7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4ccccc4C#N)nc3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C33H21ClF3N5O4S/c1-16-11-22(30-28(39-16)23(15-47-30)32(44)45)21-12-19(34)7-8-26(21)46-10-9-42-17(2)40-25-13-24(33(35,36)37)27(41-29(25)31(42)43)20-6-4-3-5-18(20)14-38/h3-8,11-13,15H,9-10H2,1-2H3,(H,44,45)
InChIKeyONPPXLUUQFAKKJ-UHFFFAOYSA-N
XLogP7.67
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.08
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-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-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-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 164515578) is 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-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(-c4ccccc4C#N)nc3c2=O)c2scc(C(=O)O)c2n1.
What is the InChIKey of 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is ONPPXLUUQFAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClF3N5O4S/c1-16-11-22(30-28(39-16)23(15-47-30)32(44)45)21-12-19(34)7-8-26(21)46-10-9-42-17(2)40-25-13-24(33(35,36)37)27(41-29(25)31(42)43)20-6-4-3-5-18(20)14-38/h3-8,11-13,15H,9-10H2,1-2H3,(H,44,45).
What are the key properties of 7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 676.08 g/mol, XLogP of 7.67, 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-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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