[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate

C26H24Cl3N6O6S2- — CID 174396570

About [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate

[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate (PubChem CID 174396570) has the molecular formula C26H24Cl3N6O6S2- and a molecular weight of 687.01 g/mol. Its IUPAC name is [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate.

Molecular Properties

• Compound Name: [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate
• PubChem CID: 174396570
• Molecular Formula: C26H24Cl3N6O6S2-
• Molecular Weight: 687.01 g/mol
• Exact Mass: 685.03
• IUPAC Name: [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate
• SMILES: CN(Cc1csc(C(=O)Nc2c(OCCCn3cc[nH]c3=O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)CS(=O)[O-]
• InChI: InChI=1S/C26H25Cl3N6O6S2/c1-34(14-43(39)40)12-15-13-42-23(21(15)29)25(37)33-22-18(24(36)32-20-4-3-16(27)11-31-20)9-17(28)10-19(22)41-8-2-6-35-7-5-30-26(35)38/h3-5,7,9-11,13H,2,6,8,12,14H2,1H3,(H,30,38)(H,33,37)(H,39,40)(H,31,32,36)/p-1
• InChIKey: WLEYELPRQUPUMG-UHFFFAOYSA-M
• XLogP: 4.84
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.01
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate?

The IUPAC name of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate (CID 174396570) is [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate.

What is the SMILES notation for [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate?

The canonical SMILES for [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate is CN(Cc1csc(C(=O)Nc2c(OCCCn3cc[nH]c3=O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)CS(=O)[O-].

What is the InChIKey of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate?

The InChIKey is WLEYELPRQUPUMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25Cl3N6O6S2/c1-34(14-43(39)40)12-15-13-42-23(21(15)29)25(37)33-22-18(24(36)32-20-4-3-16(27)11-31-20)9-17(28)10-19(22)41-8-2-6-35-7-5-30-26(35)38/h3-5,7,9-11,13H,2,6,8,12,14H2,1H3,(H,30,38)(H,33,37)(H,39,40)(H,31,32,36)/p-1.

What are the key properties of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate?

[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate has a molecular weight of 687.01 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[3-(2-oxo-1H-imidazol-3-yl)propoxy]phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinate is sourced from PubChem (CID 174396570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).