6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane

C27H34Cl2N3O5PS — CID 143586677

About 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane (PubChem CID 143586677) has the molecular formula C27H34Cl2N3O5PS and a molecular weight of 614.53 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane.

Molecular Properties

• Compound Name: 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane
• PubChem CID: 143586677
• Molecular Formula: C27H34Cl2N3O5PS
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.13
• IUPAC Name: 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane
• SMILES: CC(C)P.COc1ccc(Cl)cc1CC1CNC(=O)CN(Sc2ccc(Cl)c(C(=O)N3CCOCC3)c2)C1=O
• InChI: InChI=1S/C24H25Cl2N3O5S.C3H9P/c1-33-21-5-2-17(25)11-15(21)10-16-13-27-22(30)14-29(23(16)31)35-18-3-4-20(26)19(12-18)24(32)28-6-8-34-9-7-28;1-3(2)4/h2-5,11-12,16H,6-10,13-14H2,1H3,(H,27,30);3H,4H2,1-2H3
• InChIKey: HVQVKNQXFUABEW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane?

The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane (CID 143586677) is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane.

What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane?

The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane is CC(C)P.COc1ccc(Cl)cc1CC1CNC(=O)CN(Sc2ccc(Cl)c(C(=O)N3CCOCC3)c2)C1=O.

What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane?

The InChIKey is HVQVKNQXFUABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5S.C3H9P/c1-33-21-5-2-17(25)11-15(21)10-16-13-27-22(30)14-29(23(16)31)35-18-3-4-20(26)19(12-18)24(32)28-6-8-34-9-7-28;1-3(2)4/h2-5,11-12,16H,6-10,13-14H2,1H3,(H,27,30);3H,4H2,1-2H3.

What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane?

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane has a molecular weight of 614.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane is sourced from PubChem (CID 143586677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).