7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C32H32ClF3N4O6S — CID 171569072

IUPAC7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@](O)(N2CCC(OC(F)(F)F)CC2)CC3)c2scc(C(=O)O)c2n1
InChIInChI=1S/C32H32ClF3N4O6S/c1-17-13-22(28-27(37-17)24(16-47-28)30(42)43)21-14-19(33)3-4-26(21)45-12-11-40-18(2)38-25-5-8-31(44,15-23(25)29(40)41)39-9-6-20(7-10-39)46-32(34,35)36/h3-4,13-14,16,20,44H,5-12,15H2,1-2H3,(H,42,43)/t31-/m0/s1
InChIKeyPGJHIZNFHWVQLY-HKBQPEDESA-N
MW693.14 g/mol
LogP5.75
Rot. Bonds8

About 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 171569072) has the molecular formula C32H32ClF3N4O6S and a molecular weight of 693.14 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID171569072
Molecular FormulaC32H32ClF3N4O6S
Molecular Weight693.14 g/mol
Exact Mass692.17
IUPAC Name7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@](O)(N2CCC(OC(F)(F)F)CC2)CC3)c2scc(C(=O)O)c2n1
InChIInChI=1S/C32H32ClF3N4O6S/c1-17-13-22(28-27(37-17)24(16-47-28)30(42)43)21-14-19(33)3-4-26(21)45-12-11-40-18(2)38-25-5-8-31(44,15-23(25)29(40)41)39-9-6-20(7-10-39)46-32(34,35)36/h3-4,13-14,16,20,44H,5-12,15H2,1-2H3,(H,42,43)/t31-/m0/s1
InChIKeyPGJHIZNFHWVQLY-HKBQPEDESA-N
XLogP5.75
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.14
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-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-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171569093
7-[5-chloro-2-[2-[2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carbaldehyde;methoxymethane
CID 171568649
7-[5-chloro-2-[2-[(6S)-6-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171569010
7-[5-chloro-2-[2-[(6R)-6-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171568843
7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene
CID 171568683
7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-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 164516008
7-[5-chloro-2-[2-[(6S)-6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2,8,8-trimethyl-4-oxo-6,7-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171568933
7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516195
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
methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
CID 171568859
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-(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

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 171569072) is 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-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-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@](O)(N2CCC(OC(F)(F)F)CC2)CC3)c2scc(C(=O)O)c2n1.
What is the InChIKey of 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is PGJHIZNFHWVQLY-HKBQPEDESA-N. The full InChI is InChI=1S/C32H32ClF3N4O6S/c1-17-13-22(28-27(37-17)24(16-47-28)30(42)43)21-14-19(33)3-4-26(21)45-12-11-40-18(2)38-25-5-8-31(44,15-23(25)29(40)41)39-9-6-20(7-10-39)46-32(34,35)36/h3-4,13-14,16,20,44H,5-12,15H2,1-2H3,(H,42,43)/t31-/m0/s1.
What are the key properties of 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 693.14 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-[(6S)-6-hydroxy-2-methyl-4-oxo-6-[4-(trifluoromethoxy)piperidin-1-yl]-7,8-dihydro-5H-quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 171569072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).