7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C33H29ClF2N4O3S — CID 171569099

About 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 171569099) has the molecular formula C33H29ClF2N4O3S and a molecular weight of 635.14 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 171569099
• Molecular Formula: C33H29ClF2N4O3S
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.16
• IUPAC Name: 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2c(c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc3c(C(=O)O)csc13)CC(N1CCC[C@]3(C1)CC3(F)F)CC2
• InChI: InChI=1S/C33H29ClF2N4O3S/c1-19-38-27-8-7-22(39-12-3-10-32(18-39)17-33(32,35)36)15-25(27)30(41)40(19)13-2-4-20-5-6-21(34)14-24(20)23-9-11-37-28-26(31(42)43)16-44-29(23)28/h5-6,9,11,14,16,22H,3,7-8,10,12-13,15,17-18H2,1H3,(H,42,43)/t22?,32-/m1/s1
• InChIKey: YAGBIUGAKCQAGD-PXTZCOGTSA-N
• XLogP: 6.21
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 171569099) is 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2c(c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc3c(C(=O)O)csc13)CC(N1CCC[C@]3(C1)CC3(F)F)CC2.

What is the InChIKey of 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is YAGBIUGAKCQAGD-PXTZCOGTSA-N. The full InChI is InChI=1S/C33H29ClF2N4O3S/c1-19-38-27-8-7-22(39-12-3-10-32(18-39)17-33(32,35)36)15-25(27)30(41)40(19)13-2-4-20-5-6-21(34)14-24(20)23-9-11-37-28-26(31(42)43)16-44-29(23)28/h5-6,9,11,14,16,22H,3,7-8,10,12-13,15,17-18H2,1H3,(H,42,43)/t22?,32-/m1/s1.

What are the key properties of 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 635.14 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 171569099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).