8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C34H26N2O6S — CID 18897556

About 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897556) has the molecular formula C34H26N2O6S and a molecular weight of 590.66 g/mol. Its IUPAC name is 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18897556
• Molecular Formula: C34H26N2O6S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.15
• IUPAC Name: 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(O)c1cccc2cccc(C(=O)Nc3cccc(SC(C(=O)Nc4ccc5c(c4)OCCO5)c4ccccc4)c3)c12
• InChI: InChI=1S/C34H26N2O6S/c37-32(26-13-4-9-21-10-5-14-27(30(21)26)34(39)40)35-23-11-6-12-25(19-23)43-31(22-7-2-1-3-8-22)33(38)36-24-15-16-28-29(20-24)42-18-17-41-28/h1-16,19-20,31H,17-18H2,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: PHXGAWUTXZEQBZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897556) is 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Nc3cccc(SC(C(=O)Nc4ccc5c(c4)OCCO5)c4ccccc4)c3)c12.

What is the InChIKey of 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is PHXGAWUTXZEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O6S/c37-32(26-13-4-9-21-10-5-14-27(30(21)26)34(39)40)35-23-11-6-12-25(19-23)43-31(22-7-2-1-3-8-22)33(38)36-24-15-16-28-29(20-24)42-18-17-41-28/h1-16,19-20,31H,17-18H2,(H,35,37)(H,36,38)(H,39,40).

What are the key properties of 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 590.66 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).