3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one

C22H22N4O4S — CID 95816432

About 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one

3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 95816432) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
• PubChem CID: 95816432
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
• SMILES: O=C(c1ccc(=O)[nH]n1)N1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1
• InChI: InChI=1S/C22H22N4O4S/c27-18-6-5-16(23-24-18)21(28)26-8-7-14(13-26)19-15-3-1-2-4-17(15)31-20(19)22(29)25-9-11-30-12-10-25/h1-6,14H,7-13H2,(H,24,27)/t14-/m1/s1
• InChIKey: NVVYMGAPYMFUKO-CQSZACIVSA-N
• XLogP: 2.09
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one?

The IUPAC name of 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one (CID 95816432) is 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one?

The canonical SMILES for 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1.

What is the InChIKey of 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one?

The InChIKey is NVVYMGAPYMFUKO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-18-6-5-16(23-24-18)21(28)26-8-7-14(13-26)19-15-3-1-2-4-17(15)31-20(19)22(29)25-9-11-30-12-10-25/h1-6,14H,7-13H2,(H,24,27)/t14-/m1/s1.

What are the key properties of 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one?

3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 438.51 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 95816432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).