N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide

C26H27N3O5S2 — CID 59990759

About N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide

N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 59990759) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
• PubChem CID: 59990759
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
• SMILES: CO[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)NCCCO)c(C)sc5c4)c3s2)C1
• InChI: InChI=1S/C26H27N3O5S2/c1-15-23(25(31)28-8-3-11-30)18-5-4-16(12-21(18)35-15)34-20-6-9-27-19-13-22(36-24(19)20)26(32)29-10-7-17(14-29)33-2/h4-6,9,12-13,17,30H,3,7-8,10-11,14H2,1-2H3,(H,28,31)/t17-/m1/s1
• InChIKey: QUSWOVUNBMXGEB-QGZVFWFLSA-N
• XLogP: 4.58
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
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 N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 59990759) is N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide is CO[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)NCCCO)c(C)sc5c4)c3s2)C1.

What is the InChIKey of N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?

The InChIKey is QUSWOVUNBMXGEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-15-23(25(31)28-8-3-11-30)18-5-4-16(12-21(18)35-15)34-20-6-9-27-19-13-22(36-24(19)20)26(32)29-10-7-17(14-29)33-2/h4-6,9,12-13,17,30H,3,7-8,10-11,14H2,1-2H3,(H,28,31)/t17-/m1/s1.

What are the key properties of N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?

N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).