2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide

C26H30N4O7S2 — CID 121449897

About 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide

2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide (PubChem CID 121449897) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide
• PubChem CID: 121449897
• Molecular Formula: C26H30N4O7S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.16
• IUPAC Name: 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide
• SMILES: COc1ccccc1[C@H](Cc1nn(CCS(N)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
• InChI: InChI=1S/C26H30N4O7S2/c1-16-22-24(38-23(16)25-28-9-13-36-25)19(29-30(26(22)31)10-14-39(27,32)33)15-21(37-17-7-11-35-12-8-17)18-5-3-4-6-20(18)34-2/h3-6,9,13,17,21H,7-8,10-12,14-15H2,1-2H3,(H2,27,32,33)/t21-/m0/s1
• InChIKey: OJAQUHPVIDPTQT-NRFANRHFSA-N
• XLogP: 3.20
• TPSA: 148.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide?

The IUPAC name of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide (CID 121449897) is 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide.

What is the SMILES notation for 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide?

The canonical SMILES for 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide is COc1ccccc1[C@H](Cc1nn(CCS(N)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.

What is the InChIKey of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide?

The InChIKey is OJAQUHPVIDPTQT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-16-22-24(38-23(16)25-28-9-13-36-25)19(29-30(26(22)31)10-14-39(27,32)33)15-21(37-17-7-11-35-12-8-17)18-5-3-4-6-20(18)34-2/h3-6,9,13,17,21H,7-8,10-12,14-15H2,1-2H3,(H2,27,32,33)/t21-/m0/s1.

What are the key properties of 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide?

2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide has a molecular weight of 574.68 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide is sourced from PubChem (CID 121449897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).