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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[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
SMILESCOc1ccccc1[C@H](Cc1nn(CCS(N)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=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
InChIKeyOJAQUHPVIDPTQT-NRFANRHFSA-N
MW574.68 g/mol
LogP3.20
Rot. Bonds10

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 Name2-[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 CID121449897
Molecular FormulaC26H30N4O7S2
Molecular Weight574.68 g/mol
Exact Mass574.16
IUPAC Name2-[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
SMILESCOc1ccccc1[C@H](Cc1nn(CCS(N)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=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
InChIKeyOJAQUHPVIDPTQT-NRFANRHFSA-N
XLogP3.20
TPSA148.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).

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