3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide

C24H24N4OS3 — CID 142485815

About 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide

3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide (PubChem CID 142485815) has the molecular formula C24H24N4OS3 and a molecular weight of 480.68 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
• PubChem CID: 142485815
• Molecular Formula: C24H24N4OS3
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.11
• IUPAC Name: 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
• SMILES: C=CCNC(=O)c1cccc(-c2cc(-c3nccs3)nc3sc(SCCCC)c(N)c23)c1
• InChI: InChI=1S/C24H24N4OS3/c1-3-5-11-31-24-20(25)19-17(14-18(28-23(19)32-24)22-27-10-12-30-22)15-7-6-8-16(13-15)21(29)26-9-4-2/h4,6-8,10,12-14H,2-3,5,9,11,25H2,1H3,(H,26,29)
• InChIKey: DAPVITKVIIOQNT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-N-prop-2-enylbenzamide?

The IUPAC name of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide (CID 142485815) is 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?

The canonical SMILES for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(-c2cc(-c3nccs3)nc3sc(SCCCC)c(N)c23)c1.

What is the InChIKey of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?

The InChIKey is DAPVITKVIIOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS3/c1-3-5-11-31-24-20(25)19-17(14-18(28-23(19)32-24)22-27-10-12-30-22)15-7-6-8-16(13-15)21(29)26-9-4-2/h4,6-8,10,12-14H,2-3,5,9,11,25H2,1H3,(H,26,29).

What are the key properties of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?

3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide has a molecular weight of 480.68 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-prop-2-enylbenzamide is sourced from PubChem (CID 142485815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).