buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)

C37H35N3O4S3 — CID 157085561

About buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)

buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene) (PubChem CID 157085561) has the molecular formula C37H35N3O4S3 and a molecular weight of 681.90 g/mol. Its IUPAC name is buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene).

Molecular Properties

• Compound Name: buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)
• PubChem CID: 157085561
• Molecular Formula: C37H35N3O4S3
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.18
• IUPAC Name: buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)
• SMILES: C=C=C=C.C=C=C=C=C.C=C=C=C=C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N
• InChI: InChI=1S/C23H23N3O4S3.2C5H4.C4H4/c1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;2*1-3-5-4-2;1-3-4-2/h5-10,12H,3-4,11,13,24H2,1-2H3;2*1-2H2;1-2H2
• InChIKey: AEAUFUGWCQTAAD-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 104.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)?

The IUPAC name of buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene) (CID 157085561) is buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene).

What is the SMILES notation for buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)?

The canonical SMILES for buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene) is C=C=C=C.C=C=C=C=C.C=C=C=C=C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.

What is the InChIKey of buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)?

The InChIKey is AEAUFUGWCQTAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S3.2C5H4.C4H4/c1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;2*1-3-5-4-2;1-3-4-2/h5-10,12H,3-4,11,13,24H2,1-2H3;2*1-2H2;1-2H2.

What are the key properties of buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene)?

buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene) has a molecular weight of 681.90 g/mol, XLogP of 8.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,2,3-triene;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate;bis(penta-1,2,3,4-tetraene) is sourced from PubChem (CID 157085561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).