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

C34H35ClF2N4O5S — CID 171569010

About 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

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 (PubChem CID 171569010) has the molecular formula C34H35ClF2N4O5S and a molecular weight of 685.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171569010
• Molecular Formula: C34H35ClF2N4O5S
• Molecular Weight: 685.19 g/mol
• Exact Mass: 684.20
• IUPAC Name: 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
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](N2CCC4(CC2)CC(F)(F)CO4)CC3)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C34H35ClF2N4O5S/c1-19-13-24(30-29(38-19)26(16-47-30)32(43)44)23-14-21(35)3-6-28(23)45-12-11-41-20(2)39-27-5-4-22(15-25(27)31(41)42)40-9-7-33(8-10-40)17-34(36,37)18-46-33/h3,6,13-14,16,22H,4-5,7-12,15,17-18H2,1-2H3,(H,43,44)/t22-/m0/s1
• InChIKey: RSIFZPCMEFBKFB-QFIPXVFZSA-N
• XLogP: 6.31
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](N2CCC4(CC2)CC(F)(F)CO4)CC3)c2scc(C(=O)O)c2n1.

What is the InChIKey of 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?

The InChIKey is RSIFZPCMEFBKFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H35ClF2N4O5S/c1-19-13-24(30-29(38-19)26(16-47-30)32(43)44)23-14-21(35)3-6-28(23)45-12-11-41-20(2)39-27-5-4-22(15-25(27)31(41)42)40-9-7-33(8-10-40)17-34(36,37)18-46-33/h3,6,13-14,16,22H,4-5,7-12,15,17-18H2,1-2H3,(H,43,44)/t22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 685.19 g/mol, XLogP of 6.31, 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-[(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 is sourced from PubChem (CID 171569010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).