4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol

C21H20N2O2S3 — CID 118050770

About 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol

4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol (PubChem CID 118050770) has the molecular formula C21H20N2O2S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol.

Molecular Properties

• Compound Name: 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol
• PubChem CID: 118050770
• Molecular Formula: C21H20N2O2S3
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.07
• IUPAC Name: 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol
• SMILES: Nc1c(S(=O)CCCCO)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
• InChI: InChI=1S/C21H20N2O2S3/c22-19-18-15(14-7-2-1-3-8-14)13-16(17-9-6-11-26-17)23-20(18)27-21(19)28(25)12-5-4-10-24/h1-3,6-9,11,13,24H,4-5,10,12,22H2
• InChIKey: QBNOABYMAFOAQZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol?

The IUPAC name of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol (CID 118050770) is 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol.

What is the SMILES notation for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol?

The canonical SMILES for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol is Nc1c(S(=O)CCCCO)sc2nc(-c3cccs3)cc(-c3ccccc3)c12.

What is the InChIKey of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol?

The InChIKey is QBNOABYMAFOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S3/c22-19-18-15(14-7-2-1-3-8-14)13-16(17-9-6-11-26-17)23-20(18)27-21(19)28(25)12-5-4-10-24/h1-3,6-9,11,13,24H,4-5,10,12,22H2.

What are the key properties of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol?

4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol has a molecular weight of 428.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol is sourced from PubChem (CID 118050770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).