2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

C22H24ClN3O6S2 — CID 56951964

About 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 56951964) has the molecular formula C22H24ClN3O6S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 56951964
• Molecular Formula: C22H24ClN3O6S2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.08
• IUPAC Name: 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
• SMILES: COCCCNC(=O)c1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)sc2c(O)cc(=O)[nH]c12
• InChI: InChI=1S/C22H24ClN3O6S2/c1-11-7-13(15(32-3)8-12(11)23)25-17(29)10-33-22-18(21(30)24-5-4-6-31-2)19-20(34-22)14(27)9-16(28)26-19/h7-9H,4-6,10H2,1-3H3,(H,24,30)(H,25,29)(H2,26,27,28)
• InChIKey: FNZDDLMPLJTROL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 56951964) is 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is COCCCNC(=O)c1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)sc2c(O)cc(=O)[nH]c12.

What is the InChIKey of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is FNZDDLMPLJTROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S2/c1-11-7-13(15(32-3)8-12(11)23)25-17(29)10-33-22-18(21(30)24-5-4-6-31-2)19-20(34-22)14(27)9-16(28)26-19/h7-9H,4-6,10H2,1-3H3,(H,24,30)(H,25,29)(H2,26,27,28).

What are the key properties of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?

2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 56951964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).