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

C22H18ClN5O3S — CID 23654100

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

5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (PubChem CID 23654100) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
• PubChem CID: 23654100
• Molecular Formula: C22H18ClN5O3S
• Molecular Weight: 467.94 g/mol
• Exact Mass: 467.08
• IUPAC Name: 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
• SMILES: [H]/N=C1\OCCN1c1cccc(CN2Cc3nccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1
• InChI: InChI=1S/C22H18ClN5O3S/c23-18-5-4-17(32-18)20(29)26-15-6-7-25-16-12-27(21(30)19(15)16)11-13-2-1-3-14(10-13)28-8-9-31-22(28)24/h1-7,10,24H,8-9,11-12H2,(H,25,26,29)/b24-22-
• InChIKey: LYHZDBMZNIRLHE-GYHWCHFESA-N
• XLogP: 3.98
• TPSA: 98.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.94
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (CID 23654100) is 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is [H]/N=C1\OCCN1c1cccc(CN2Cc3nccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1.

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

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

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

5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide has a molecular weight of 467.94 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 23654100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).