[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid

C27H30Cl3N5O6S2 — CID 174368872

About [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid

[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid (PubChem CID 174368872) has the molecular formula C27H30Cl3N5O6S2 and a molecular weight of 691.06 g/mol. Its IUPAC name is [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid.

Molecular Properties

• Compound Name: [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid
• PubChem CID: 174368872
• Molecular Formula: C27H30Cl3N5O6S2
• Molecular Weight: 691.06 g/mol
• Exact Mass: 689.07
• IUPAC Name: [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid
• SMILES: [H]/N=C(\C)C(O)CC(C)COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CS(=O)O)c1Cl
• InChI: InChI=1S/C27H30Cl3N5O6S2/c1-14(6-20(36)15(2)31)11-41-21-8-18(29)7-19(26(37)33-22-5-4-17(28)9-32-22)24(21)34-27(38)25-23(30)16(12-42-25)10-35(3)13-43(39)40/h4-5,7-9,12,14,20,31,36H,6,10-11,13H2,1-3H3,(H,34,38)(H,39,40)(H,32,33,37)/b31-15+
• InChIKey: DAYAQBCSKNVAND-IBBHUPRXSA-N
• XLogP: 6.02
• TPSA: 164.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.06
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid?

The IUPAC name of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid (CID 174368872) is [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid.

What is the SMILES notation for [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid?

The canonical SMILES for [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid is [H]/N=C(\C)C(O)CC(C)COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CS(=O)O)c1Cl.

What is the InChIKey of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid?

The InChIKey is DAYAQBCSKNVAND-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H30Cl3N5O6S2/c1-14(6-20(36)15(2)31)11-41-21-8-18(29)7-19(26(37)33-22-5-4-17(28)9-32-22)24(21)34-27(38)25-23(30)16(12-42-25)10-35(3)13-43(39)40/h4-5,7-9,12,14,20,31,36H,6,10-11,13H2,1-3H3,(H,34,38)(H,39,40)(H,32,33,37)/b31-15+.

What are the key properties of [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid?

[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid has a molecular weight of 691.06 g/mol, XLogP of 6.02, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(4-hydroxy-5-imino-2-methylhexoxy)phenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]methanesulfinic acid is sourced from PubChem (CID 174368872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).