7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

C31H32ClN3O3S — CID 175138198

About 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 175138198) has the molecular formula C31H32ClN3O3S and a molecular weight of 562.14 g/mol. Its IUPAC name is 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175138198
• Molecular Formula: C31H32ClN3O3S
• Molecular Weight: 562.14 g/mol
• Exact Mass: 561.19
• IUPAC Name: 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C31H32ClN3O3S/c1-20(21-6-3-2-4-7-21)16-26(36)34-14-12-31(38,13-15-34)18-35-19-33-28-25(30(35)37)17-39-29(28)24-11-10-22-8-5-9-23(22)27(24)32/h2-4,6-7,10-11,17,19-20,38H,5,8-9,12-16,18H2,1H3/t20-/m1/s1
• InChIKey: CHJAJAIVDHKPMB-HXUWFJFHSA-N
• XLogP: 5.81
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.14
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (CID 175138198) is 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The InChIKey is CHJAJAIVDHKPMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32ClN3O3S/c1-20(21-6-3-2-4-7-21)16-26(36)34-14-12-31(38,13-15-34)18-35-19-33-28-25(30(35)37)17-39-29(28)24-11-10-22-8-5-9-23(22)27(24)32/h2-4,6-7,10-11,17,19-20,38H,5,8-9,12-16,18H2,1H3/t20-/m1/s1.

What are the key properties of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 562.14 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175138198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).