5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid

C24H26ClN5O6S2 — CID 159460199

About 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid

5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid (PubChem CID 159460199) has the molecular formula C24H26ClN5O6S2 and a molecular weight of 580.09 g/mol. Its IUPAC name is 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid.

Molecular Properties

• Compound Name: 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid
• PubChem CID: 159460199
• Molecular Formula: C24H26ClN5O6S2
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.10
• IUPAC Name: 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid
• SMILES: C.CS(=O)(=O)O.[H]/N=C1\OCCN1c1cccc(CN2Cc3c(NC(=O)c4ccc(Cl)s4)ccnc3C2=O)c1
• InChI: InChI=1S/C22H18ClN5O3S.CH4O3S.CH4/c23-18-5-4-17(32-18)20(29)26-16-6-7-25-19-15(16)12-27(21(19)30)11-13-2-1-3-14(10-13)28-8-9-31-22(28)24;1-5(2,3)4;/h1-7,10,24H,8-9,11-12H2,(H,25,26,29);1H3,(H,2,3,4);1H4/b24-22-
• InChIKey: MFHMMKYTZZABAK-PYMCRZDISA-N
• XLogP: 4.12
• TPSA: 152.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid?

The IUPAC name of 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid (CID 159460199) is 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid.

What is the SMILES notation for 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid?

The canonical SMILES for 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid is C.CS(=O)(=O)O.[H]/N=C1\OCCN1c1cccc(CN2Cc3c(NC(=O)c4ccc(Cl)s4)ccnc3C2=O)c1.

What is the InChIKey of 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid?

The InChIKey is MFHMMKYTZZABAK-PYMCRZDISA-N. The full InChI is InChI=1S/C22H18ClN5O3S.CH4O3S.CH4/c23-18-5-4-17(32-18)20(29)26-16-6-7-25-19-15(16)12-27(21(19)30)11-13-2-1-3-14(10-13)28-8-9-31-22(28)24;1-5(2,3)4;/h1-7,10,24H,8-9,11-12H2,(H,25,26,29);1H3,(H,2,3,4);1H4/b24-22-;;.

What are the key properties of 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid?

5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid has a molecular weight of 580.09 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid is sourced from PubChem (CID 159460199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).