7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide

C23H25Br2Cl2N3O3S — CID 14233667

About 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide

7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide (PubChem CID 14233667) has the molecular formula C23H25Br2Cl2N3O3S and a molecular weight of 654.25 g/mol. Its IUPAC name is 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide.

Molecular Properties

• Compound Name: 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide
• PubChem CID: 14233667
• Molecular Formula: C23H25Br2Cl2N3O3S
• Molecular Weight: 654.25 g/mol
• Exact Mass: 650.94
• IUPAC Name: 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide
• SMILES: Br.Br.O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Cl)c(SCc3ccc(Cl)cc3)cc2c1=O
• InChI: InChI=1S/C23H23Cl2N3O3S.2BrH/c24-15-5-3-14(4-6-15)12-32-22-9-17-19(10-18(22)25)27-13-28(23(17)31)11-16(29)8-20-21(30)2-1-7-26-20;;/h3-6,9-10,13,20-21,26,30H,1-2,7-8,11-12H2;2*1H/t20-,21+;;/m0../s1
• InChIKey: UAUFWNRPIWNZGN-DDZPGPNZSA-N
• XLogP: 5.22
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.25
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide?

The IUPAC name of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide (CID 14233667) is 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide.

What is the SMILES notation for 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide?

The canonical SMILES for 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide is Br.Br.O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Cl)c(SCc3ccc(Cl)cc3)cc2c1=O.

What is the InChIKey of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide?

The InChIKey is UAUFWNRPIWNZGN-DDZPGPNZSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S.2BrH/c24-15-5-3-14(4-6-15)12-32-22-9-17-19(10-18(22)25)27-13-28(23(17)31)11-16(29)8-20-21(30)2-1-7-26-20;;/h3-6,9-10,13,20-21,26,30H,1-2,7-8,11-12H2;2*1H/t20-,21+;;/m0../s1.

What are the key properties of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide?

7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide has a molecular weight of 654.25 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide is sourced from PubChem (CID 14233667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).