4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate

C23H22N2O3S3 — CID 134194395

About 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate

4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate (PubChem CID 134194395) has the molecular formula C23H22N2O3S3 and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate.

Molecular Properties

• Compound Name: 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate
• PubChem CID: 134194395
• Molecular Formula: C23H22N2O3S3
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.08
• IUPAC Name: 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate
• SMILES: CC(=O)OCCCC[S@](=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
• InChI: InChI=1S/C23H22N2O3S3/c1-15(26)28-11-5-6-13-31(27)23-21(24)20-17(16-8-3-2-4-9-16)14-18(25-22(20)30-23)19-10-7-12-29-19/h2-4,7-10,12,14H,5-6,11,13,24H2,1H3/t31-/m0/s1
• InChIKey: UJFFZNZBRRBDIO-HKBQPEDESA-N
• XLogP: 5.72
• TPSA: 82.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate?

The IUPAC name of 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate (CID 134194395) is 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate.

What is the SMILES notation for 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate?

The canonical SMILES for 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate is CC(=O)OCCCC[S@](=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.

What is the InChIKey of 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate?

The InChIKey is UJFFZNZBRRBDIO-HKBQPEDESA-N. The full InChI is InChI=1S/C23H22N2O3S3/c1-15(26)28-11-5-6-13-31(27)23-21(24)20-17(16-8-3-2-4-9-16)14-18(25-22(20)30-23)19-10-7-12-29-19/h2-4,7-10,12,14H,5-6,11,13,24H2,1H3/t31-/m0/s1.

What are the key properties of 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate?

4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate has a molecular weight of 470.64 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate is sourced from PubChem (CID 134194395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).