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

C35H37ClF2N4O4S — CID 171568933

About 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

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 (PubChem CID 171568933) has the molecular formula C35H37ClF2N4O4S and a molecular weight of 683.22 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171568933
• Molecular Formula: C35H37ClF2N4O4S
• Molecular Weight: 683.22 g/mol
• Exact Mass: 682.22
• IUPAC Name: 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
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](N2CCC[C@]4(C2)CC4(F)F)CC3(C)C)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C35H37ClF2N4O4S/c1-19-12-24(29-28(39-19)26(16-47-29)32(44)45)23-13-21(36)6-7-27(23)46-11-10-42-20(2)40-30-25(31(42)43)14-22(15-33(30,3)4)41-9-5-8-34(18-41)17-35(34,37)38/h6-7,12-13,16,22H,5,8-11,14-15,17-18H2,1-4H3,(H,44,45)/t22-,34-/m1/s1
• InChIKey: KLGFLFIXJWBBLZ-GMWXTNTRSA-N
• XLogP: 7.28
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.22
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](N2CCC[C@]4(C2)CC4(F)F)CC3(C)C)c2scc(C(=O)O)c2n1.

What is the InChIKey of 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?

The InChIKey is KLGFLFIXJWBBLZ-GMWXTNTRSA-N. The full InChI is InChI=1S/C35H37ClF2N4O4S/c1-19-12-24(29-28(39-19)26(16-47-29)32(44)45)23-13-21(36)6-7-27(23)46-11-10-42-20(2)40-30-25(31(42)43)14-22(15-33(30,3)4)41-9-5-8-34(18-41)17-35(34,37)38/h6-7,12-13,16,22H,5,8-11,14-15,17-18H2,1-4H3,(H,44,45)/t22-,34-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 683.22 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171568933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).