4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C25H24N4O3S — CID 143286793

About 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 143286793) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
• PubChem CID: 143286793
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
• SMILES: C=C(S/C(=C\C)c1cccc(Nc2cc(C)ccn2)n1)N1CCOc2c(C(=O)O)cccc21
• InChI: InChI=1S/C25H24N4O3S/c1-4-21(19-8-6-10-22(27-19)28-23-15-16(2)11-12-26-23)33-17(3)29-13-14-32-24-18(25(30)31)7-5-9-20(24)29/h4-12,15H,3,13-14H2,1-2H3,(H,30,31)(H,26,27,28)/b21-4-
• InChIKey: FEZCHTFRXQNCOS-IGLQUIOVSA-N
• XLogP: 5.69
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?

The IUPAC name of 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 143286793) is 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

What is the SMILES notation for 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?

The canonical SMILES for 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is C=C(S/C(=C\C)c1cccc(Nc2cc(C)ccn2)n1)N1CCOc2c(C(=O)O)cccc21.

What is the InChIKey of 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?

The InChIKey is FEZCHTFRXQNCOS-IGLQUIOVSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-4-21(19-8-6-10-22(27-19)28-23-15-16(2)11-12-26-23)33-17(3)29-13-14-32-24-18(25(30)31)7-5-9-20(24)29/h4-12,15H,3,13-14H2,1-2H3,(H,30,31)(H,26,27,28)/b21-4-.

What are the key properties of 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?

4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 143286793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).