5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

C26H23N3O3S2 — CID 144576220

About 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 144576220) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
• PubChem CID: 144576220
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
• SMILES: COc1ccc(SNc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1OC
• InChI: InChI=1S/C26H23N3O3S2/c1-29-15-18-10-16(4-6-21(18)26(29)30)24-8-9-25(33-24)17-11-19(14-27-13-17)28-34-20-5-7-22(31-2)23(12-20)32-3/h4-14,28H,15H2,1-3H3
• InChIKey: AXEYARRILQUQSF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (CID 144576220) is 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is COc1ccc(SNc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1OC.

What is the InChIKey of 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?

The InChIKey is AXEYARRILQUQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-29-15-18-10-16(4-6-21(18)26(29)30)24-8-9-25(33-24)17-11-19(14-27-13-17)28-34-20-5-7-22(31-2)23(12-20)32-3/h4-14,28H,15H2,1-3H3.

What are the key properties of 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?

5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 489.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 144576220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).