2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C35H34N10O4S6 — CID 163959281

About 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 163959281) has the molecular formula C35H34N10O4S6 and a molecular weight of 851.12 g/mol. Its IUPAC name is 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 163959281
• Molecular Formula: C35H34N10O4S6
• Molecular Weight: 851.12 g/mol
• Exact Mass: 850.11
• IUPAC Name: 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: COCCCS(=O)c1sc2nc(-c3nc(COCCS(=O)c4sc5nc(-c6nccs6)cc(-c6cncn6C)c5c4N)cs3)cc(-c3cncn3C)c2c1N
• InChI: InChI=1S/C35H34N10O4S6/c1-44-17-38-13-24(44)20-11-22(30-40-5-8-50-30)42-32-26(20)29(37)35(53-32)55(47)10-7-49-15-19-16-51-31(41-19)23-12-21(25-14-39-18-45(25)2)27-28(36)34(52-33(27)43-23)54(46)9-4-6-48-3/h5,8,11-14,16-18H,4,6-7,9-10,15,36-37H2,1-3H3
• InChIKey: SGCFYGVONDPKLW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 191.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.12
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 163959281) is 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is COCCCS(=O)c1sc2nc(-c3nc(COCCS(=O)c4sc5nc(-c6nccs6)cc(-c6cncn6C)c5c4N)cs3)cc(-c3cncn3C)c2c1N.

What is the InChIKey of 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is SGCFYGVONDPKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O4S6/c1-44-17-38-13-24(44)20-11-22(30-40-5-8-50-30)42-32-26(20)29(37)35(53-32)55(47)10-7-49-15-19-16-51-31(41-19)23-12-21(25-14-39-18-45(25)2)27-28(36)34(52-33(27)43-23)54(46)9-4-6-48-3/h5,8,11-14,16-18H,4,6-7,9-10,15,36-37H2,1-3H3.

What are the key properties of 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 851.12 g/mol, XLogP of 6.59, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[3-amino-2-(3-methoxypropylsulfinyl)-4-(3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methoxy]ethylsulfinyl]-4-(3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 163959281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).