3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane

C53H66N8O4S6 — CID 145153629

About 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane

3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane (PubChem CID 145153629) has the molecular formula C53H66N8O4S6 and a molecular weight of 1071.56 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane.

Molecular Properties

• Compound Name: 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane
• PubChem CID: 145153629
• Molecular Formula: C53H66N8O4S6
• Molecular Weight: 1071.56 g/mol
• Exact Mass: 1070.35
• IUPAC Name: 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane
• SMILES: CC.CC.CC.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2c1N.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N
• InChI: InChI=1S/C26H29N5O2S3.C21H19N3O2S3.3C2H6/c1-3-4-14-36(33)26-22(27)21-19(16-20(29-24(21)35-26)23-28-8-13-34-23)17-6-5-7-18(15-17)25(32)31-11-9-30(2)10-12-31;1-2-3-8-28-21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-9-27-18;3*1-2/h5-8,13,15-16H,3-4,9-12,14,27H2,1-2H3;4-7,9-11H,2-3,8,22H2,1H3,(H,25,26);3*1-2H3
• InChIKey: JDWUDAAWVGRDIB-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 181.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.56
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane?

The IUPAC name of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane (CID 145153629) is 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane.

What is the SMILES notation for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane?

The canonical SMILES for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane is CC.CC.CC.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2c1N.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N.

What is the InChIKey of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane?

The InChIKey is JDWUDAAWVGRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S3.C21H19N3O2S3.3C2H6/c1-3-4-14-36(33)26-22(27)21-19(16-20(29-24(21)35-26)23-28-8-13-34-23)17-6-5-7-18(15-17)25(32)31-11-9-30(2)10-12-31;1-2-3-8-28-21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-9-27-18;3*1-2/h5-8,13,15-16H,3-4,9-12,14,27H2,1-2H3;4-7,9-11H,2-3,8,22H2,1H3,(H,25,26);3*1-2H3.

What are the key properties of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane?

3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane has a molecular weight of 1071.56 g/mol, XLogP of 14.30, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethane is sourced from PubChem (CID 145153629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).