4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate

C45H43N5O7S6 — CID 157294602

About 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate

4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate (PubChem CID 157294602) has the molecular formula C45H43N5O7S6 and a molecular weight of 958.27 g/mol. Its IUPAC name is 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate.

Molecular Properties

• Compound Name: 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
• PubChem CID: 157294602
• Molecular Formula: C45H43N5O7S6
• Molecular Weight: 958.27 g/mol
• Exact Mass: 957.15
• IUPAC Name: 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
• SMILES: CC(=O)OCCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N
• InChI: InChI=1S/C23H22N2O4S3.C22H21N3O3S3/c1-15(26)29-11-5-6-13-32(27,28)23-21(24)20-17(16-8-3-2-4-9-16)14-18(25-22(20)31-23)19-10-7-12-30-19;1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19/h2-4,7-10,12,14H,5-6,11,13,24H2,1H3;5-10,12H,3-4,11,23H2,1-2H3
• InChIKey: BBEXFLQRTZJVDB-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 194.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.27
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?

The IUPAC name of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate (CID 157294602) is 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate.

What is the SMILES notation for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?

The canonical SMILES for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate is CC(=O)OCCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N.

What is the InChIKey of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?

The InChIKey is BBEXFLQRTZJVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S3.C22H21N3O3S3/c1-15(26)29-11-5-6-13-32(27,28)23-21(24)20-17(16-8-3-2-4-9-16)14-18(25-22(20)31-23)19-10-7-12-30-19;1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19/h2-4,7-10,12,14H,5-6,11,13,24H2,1H3;5-10,12H,3-4,11,23H2,1-2H3.

What are the key properties of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?

4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate has a molecular weight of 958.27 g/mol, XLogP of 10.75, 15 rotatable bonds, 2 hydrogen bond donors, and 16 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)sulfonylbutyl acetate;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate is sourced from PubChem (CID 157294602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).