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

C27H29N3O5S2 — CID 59990785

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

N-(3-hydroxypropyl)-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 59990785) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
• PubChem CID: 59990785
• Molecular Formula: C27H29N3O5S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-(3-hydroxypropyl)-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
• SMILES: COC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)NCCCO)c(C)sc4c3)c2s1
• InChI: InChI=1S/C27H29N3O5S2/c1-16-24(26(32)29-9-4-12-31)19-7-6-18(13-22(19)36-16)35-21-8-10-28-20-14-23(37-25(20)21)27(33)30-11-3-5-17(30)15-34-2/h6-8,10,13-14,17,31H,3-5,9,11-12,15H2,1-2H3,(H,29,32)/t17-/m0/s1
• InChIKey: ZHZMZLIEYKMNOO-KRWDZBQOSA-N
• XLogP: 4.97
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.97
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-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 59990785) is N-(3-hydroxypropyl)-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide is COC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)NCCCO)c(C)sc4c3)c2s1.

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

The InChIKey is ZHZMZLIEYKMNOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-16-24(26(32)29-9-4-12-31)19-7-6-18(13-22(19)36-16)35-21-8-10-28-20-14-23(37-25(20)21)27(33)30-11-3-5-17(30)15-34-2/h6-8,10,13-14,17,31H,3-5,9,11-12,15H2,1-2H3,(H,29,32)/t17-/m0/s1.

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

N-(3-hydroxypropyl)-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 4.97, 9 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-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).