7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid

C33H21ClF3N5O4S — CID 164515995

IUPAC7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(-c2nc3c(=O)n(CCOc4ccc(Cl)cc4-c4ccc(C#N)c5c(C(=O)O)csc45)c(C)nc3cc2C(F)(F)F)ccn1
InChIInChI=1S/C33H21ClF3N5O4S/c1-16-11-18(7-8-39-16)28-24(33(35,36)37)13-25-29(41-28)31(43)42(17(2)40-25)9-10-46-26-6-4-20(34)12-22(26)21-5-3-19(14-38)27-23(32(44)45)15-47-30(21)27/h3-8,11-13,15H,9-10H2,1-2H3,(H,44,45)
InChIKeyJPPCTMDDROPXFR-UHFFFAOYSA-N
MW676.08 g/mol
LogP7.67
Rot. Bonds7

About 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid

7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid (PubChem CID 164515995) has the molecular formula C33H21ClF3N5O4S and a molecular weight of 676.08 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid
PubChem CID164515995
Molecular FormulaC33H21ClF3N5O4S
Molecular Weight676.08 g/mol
Exact Mass675.10
IUPAC Name7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(-c2nc3c(=O)n(CCOc4ccc(Cl)cc4-c4ccc(C#N)c5c(C(=O)O)csc45)c(C)nc3cc2C(F)(F)F)ccn1
InChIInChI=1S/C33H21ClF3N5O4S/c1-16-11-18(7-8-39-16)28-24(33(35,36)37)13-25-29(41-28)31(43)42(17(2)40-25)9-10-46-26-6-4-20(34)12-22(26)21-5-3-19(14-38)27-23(32(44)45)15-47-30(21)27/h3-8,11-13,15H,9-10H2,1-2H3,(H,44,45)
InChIKeyJPPCTMDDROPXFR-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-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

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
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-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid
CID 164515784
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid
CID 164515565
3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid
CID 164515444
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid
CID 164515566
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-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-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-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515555
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

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid (CID 164515995) is 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid is Cc1cc(-c2nc3c(=O)n(CCOc4ccc(Cl)cc4-c4ccc(C#N)c5c(C(=O)O)csc45)c(C)nc3cc2C(F)(F)F)ccn1.
What is the InChIKey of 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid?
The InChIKey is JPPCTMDDROPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClF3N5O4S/c1-16-11-18(7-8-39-16)28-24(33(35,36)37)13-25-29(41-28)31(43)42(17(2)40-25)9-10-46-26-6-4-20(34)12-22(26)21-5-3-19(14-38)27-23(32(44)45)15-47-30(21)27/h3-8,11-13,15H,9-10H2,1-2H3,(H,44,45).
What are the key properties of 7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid?
7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-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-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 164515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).