5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide

C22H19ClN6O3S — CID 137170287

About 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide

5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 137170287) has the molecular formula C22H19ClN6O3S and a molecular weight of 482.95 g/mol. Its IUPAC name is 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 137170287
• Molecular Formula: C22H19ClN6O3S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.09
• IUPAC Name: 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: [H]/N=C1\OCCN1c1cccc(Cn2cc3nc(C)nc(NC(=O)c4ccc(Cl)s4)c3c2O)c1
• InChI: InChI=1S/C22H19ClN6O3S/c1-12-25-15-11-28(10-13-3-2-4-14(9-13)29-7-8-32-22(29)24)21(31)18(15)19(26-12)27-20(30)16-5-6-17(23)33-16/h2-6,9,11,24,31H,7-8,10H2,1H3,(H,25,26,27,30)/b24-22-
• InChIKey: CFGKXBNHELXDFK-GYHWCHFESA-N
• XLogP: 4.23
• TPSA: 116.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide (CID 137170287) is 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide is [H]/N=C1\OCCN1c1cccc(Cn2cc3nc(C)nc(NC(=O)c4ccc(Cl)s4)c3c2O)c1.

What is the InChIKey of 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is CFGKXBNHELXDFK-GYHWCHFESA-N. The full InChI is InChI=1S/C22H19ClN6O3S/c1-12-25-15-11-28(10-13-3-2-4-14(9-13)29-7-8-32-22(29)24)21(31)18(15)19(26-12)27-20(30)16-5-6-17(23)33-16/h2-6,9,11,24,31H,7-8,10H2,1H3,(H,25,26,27,30)/b24-22-.

What are the key properties of 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 482.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 137170287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).