5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide

C19H14ClIN4O2S — CID 58137716

About 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide

5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 58137716) has the molecular formula C19H14ClIN4O2S and a molecular weight of 524.77 g/mol. Its IUPAC name is 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 58137716
• Molecular Formula: C19H14ClIN4O2S
• Molecular Weight: 524.77 g/mol
• Exact Mass: 523.96
• IUPAC Name: 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: Cc1nc2c(c(NC(=O)c3ccc(Cl)s3)n1)C(=O)N(Cc1cccc(I)c1)C2
• InChI: InChI=1S/C19H14ClIN4O2S/c1-10-22-13-9-25(8-11-3-2-4-12(21)7-11)19(27)16(13)17(23-10)24-18(26)14-5-6-15(20)28-14/h2-7H,8-9H2,1H3,(H,22,23,24,26)
• InChIKey: OVVBLHARVNGNQB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide (CID 58137716) is 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide is Cc1nc2c(c(NC(=O)c3ccc(Cl)s3)n1)C(=O)N(Cc1cccc(I)c1)C2.

What is the InChIKey of 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is OVVBLHARVNGNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClIN4O2S/c1-10-22-13-9-25(8-11-3-2-4-12(21)7-11)19(27)16(13)17(23-10)24-18(26)14-5-6-15(20)28-14/h2-7H,8-9H2,1H3,(H,22,23,24,26).

What are the key properties of 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide?

5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 524.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58137716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).