3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H25N3O5S — CID 134266006

About 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 134266006) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 134266006
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C/c4ccnn5cccc45)cc32)c1
• InChI: InChI=1S/C27H25N3O5S/c1-19-4-2-5-23(16-19)36(33,34)30-18-22(10-12-27(31)32)35-26-11-8-20(17-25(26)30)7-9-21-13-14-28-29-15-3-6-24(21)29/h2-9,11,13-17,22H,10,12,18H2,1H3,(H,31,32)/b9-7+/t22-/m0/s1
• InChIKey: JHYGTVSMILZTIR-GLJAUCNMSA-N
• XLogP: 4.63
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 134266006) is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C/c4ccnn5cccc45)cc32)c1.

What is the InChIKey of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is JHYGTVSMILZTIR-GLJAUCNMSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-19-4-2-5-23(16-19)36(33,34)30-18-22(10-12-27(31)32)35-26-11-8-20(17-25(26)30)7-9-21-13-14-28-29-15-3-6-24(21)29/h2-9,11,13-17,22H,10,12,18H2,1H3,(H,31,32)/b9-7+/t22-/m0/s1.

What are the key properties of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 503.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-pyrrolo[1,2-b]pyridazin-4-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 134266006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).