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

C25H25N3O5S2 — CID 59990792

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

N-(2-hydroxyethyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 59990792) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
• PubChem CID: 59990792
• Molecular Formula: C25H25N3O5S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-(2-hydroxyethyl)-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)NCCO)c(C)sc5c4)c3s2)C1
• InChI: InChI=1S/C25H25N3O5S2/c1-14-22(24(30)27-8-10-29)17-4-3-15(11-20(17)34-14)33-19-5-7-26-18-12-21(35-23(18)19)25(31)28-9-6-16(13-28)32-2/h3-5,7,11-12,16,29H,6,8-10,13H2,1-2H3,(H,27,30)/t16-/m1/s1
• InChIKey: MCJSZOAGQUVDCU-MRXNPFEDSA-N
• XLogP: 4.19
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 59990792) is N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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)NCCO)c(C)sc5c4)c3s2)C1.

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

The InChIKey is MCJSZOAGQUVDCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-14-22(24(30)27-8-10-29)17-4-3-15(11-20(17)34-14)33-19-5-7-26-18-12-21(35-23(18)19)25(31)28-9-6-16(13-28)32-2/h3-5,7,11-12,16,29H,6,8-10,13H2,1-2H3,(H,27,30)/t16-/m1/s1.

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

N-(2-hydroxyethyl)-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 511.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-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 59990792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).