3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid

C39H38BrN5O6S6 — CID 123182408

About 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid

3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid (PubChem CID 123182408) has the molecular formula C39H38BrN5O6S6 and a molecular weight of 945.07 g/mol. Its IUPAC name is 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid
• PubChem CID: 123182408
• Molecular Formula: C39H38BrN5O6S6
• Molecular Weight: 945.07 g/mol
• Exact Mass: 943.03
• IUPAC Name: 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid
• SMILES: CCCCS(=O)C1Sc2nc(-c3nccs3)c(C(=O)OCCCCCS(=O)c3sc4nc(-c5cccs5)cc(C(=O)O)c4c3N)c(-c3ccc(Br)cc3)c2C1(C)N
• InChI: InChI=1S/C39H38BrN5O6S6/c1-3-4-18-57(50)38-39(2,42)29-26(21-10-12-22(40)13-11-21)28(31(45-33(29)55-38)34-43-14-17-53-34)36(48)51-15-6-5-7-19-56(49)37-30(41)27-23(35(46)47)20-24(44-32(27)54-37)25-9-8-16-52-25/h8-14,16-17,20,38H,3-7,15,18-19,41-42H2,1-2H3,(H,46,47)
• InChIKey: AFFNSWDJOGOFCC-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 188.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.07
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?

The IUPAC name of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid (CID 123182408) is 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?

The canonical SMILES for 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid is CCCCS(=O)C1Sc2nc(-c3nccs3)c(C(=O)OCCCCCS(=O)c3sc4nc(-c5cccs5)cc(C(=O)O)c4c3N)c(-c3ccc(Br)cc3)c2C1(C)N.

What is the InChIKey of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?

The InChIKey is AFFNSWDJOGOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BrN5O6S6/c1-3-4-18-57(50)38-39(2,42)29-26(21-10-12-22(40)13-11-21)28(31(45-33(29)55-38)34-43-14-17-53-34)36(48)51-15-6-5-7-19-56(49)37-30(41)27-23(35(46)47)20-24(44-32(27)54-37)25-9-8-16-52-25/h8-14,16-17,20,38H,3-7,15,18-19,41-42H2,1-2H3,(H,46,47).

What are the key properties of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?

3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid has a molecular weight of 945.07 g/mol, XLogP of 9.54, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-3-methyl-6-(1,3-thiazol-2-yl)-2H-thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 123182408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).