2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine

C26H32N4O3S3 — CID 144839693

About 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine

2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine (PubChem CID 144839693) has the molecular formula C26H32N4O3S3 and a molecular weight of 544.77 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine.

Molecular Properties

• Compound Name: 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine
• PubChem CID: 144839693
• Molecular Formula: C26H32N4O3S3
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine
• SMILES: C=CN.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)O)cc3)c2c1N
• InChI: InChI=1S/C22H21N3O3S3.C2H5N.C2H6/c1-2-3-9-30-22-19(23)18-15(13-4-6-14(7-5-13)28-12-17(26)27)11-16(25-21(18)31-22)20-24-8-10-29-20;1-2-3;1-2/h4-8,10-11H,2-3,9,12,23H2,1H3,(H,26,27);2H,1,3H2;1-2H3
• InChIKey: BDICMXUNBCEKSV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine?

The IUPAC name of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine (CID 144839693) is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine.

What is the SMILES notation for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine?

The canonical SMILES for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine is C=CN.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)O)cc3)c2c1N.

What is the InChIKey of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine?

The InChIKey is BDICMXUNBCEKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3.C2H5N.C2H6/c1-2-3-9-30-22-19(23)18-15(13-4-6-14(7-5-13)28-12-17(26)27)11-16(25-21(18)31-22)20-24-8-10-29-20;1-2-3;1-2/h4-8,10-11H,2-3,9,12,23H2,1H3,(H,26,27);2H,1,3H2;1-2H3.

What are the key properties of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine?

2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine has a molecular weight of 544.77 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;ethane;ethenamine is sourced from PubChem (CID 144839693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).