4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C27H24N2O8S — CID 18896620

About 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896620) has the molecular formula C27H24N2O8S and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18896620
• Molecular Formula: C27H24N2O8S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H24N2O8S/c1-2-23(25(31)29-17-7-9-21-22(14-17)37-11-10-36-21)38-18-5-3-4-16(13-18)28-24(30)19-8-6-15(26(32)33)12-20(19)27(34)35/h3-9,12-14,23H,2,10-11H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
• InChIKey: IONGTZONGFHUAJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896620) is 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is IONGTZONGFHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O8S/c1-2-23(25(31)29-17-7-9-21-22(14-17)37-11-10-36-21)38-18-5-3-4-16(13-18)28-24(30)19-8-6-15(26(32)33)12-20(19)27(34)35/h3-9,12-14,23H,2,10-11H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35).

What are the key properties of 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 536.56 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).