N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H19FN2O4S — CID 169229512

About N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 169229512) has the molecular formula C25H19FN2O4S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 169229512
• Molecular Formula: C25H19FN2O4S
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.10
• IUPAC Name: N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2cc(F)ccc2s1
• InChI: InChI=1S/C25H19FN2O4S/c1-14-2-5-18(27-24(29)15-3-6-20-21(11-15)32-9-8-31-20)13-19(14)28-25(30)23-12-16-10-17(26)4-7-22(16)33-23/h2-7,10-13H,8-9H2,1H3,(H,27,29)(H,28,30)
• InChIKey: BYMNOUXLNCIIQU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 169229512) is N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2cc(F)ccc2s1.

What is the InChIKey of N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is BYMNOUXLNCIIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4S/c1-14-2-5-18(27-24(29)15-3-6-20-21(11-15)32-9-8-31-20)13-19(14)28-25(30)23-12-16-10-17(26)4-7-22(16)33-23/h2-7,10-13H,8-9H2,1H3,(H,27,29)(H,28,30).

What are the key properties of N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 169229512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).