3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide

C23H20N4O3S2 — CID 23944857

About 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23944857) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23944857
• Molecular Formula: C23H20N4O3S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.10
• IUPAC Name: 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCCc1ccc2c(N)c(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)sc2n1
• InChI: InChI=1S/C23H20N4O3S2/c1-2-3-14-6-13-19-20(24)21(32-23(19)26-14)22(28)25-15-4-9-17(10-5-15)31-18-11-7-16(8-12-18)27(29)30/h4-13H,2-3,24H2,1H3,(H,25,28)
• InChIKey: RBGXQEJPYDACHP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide (CID 23944857) is 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide is CCCc1ccc2c(N)c(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)sc2n1.

What is the InChIKey of 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is RBGXQEJPYDACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-2-3-14-6-13-19-20(24)21(32-23(19)26-14)22(28)25-15-4-9-17(10-5-15)31-18-11-7-16(8-12-18)27(29)30/h4-13H,2-3,24H2,1H3,(H,25,28).

What are the key properties of 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-(4-nitrophenyl)sulfanylphenyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23944857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).