N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C32H32FN3O5S — CID 170162067

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

N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 170162067) has the molecular formula C32H32FN3O5S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 170162067
• Molecular Formula: C32H32FN3O5S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.20
• IUPAC Name: N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2ccc(OCCCN3CCC(F)C3)cc2s1
• InChI: InChI=1S/C32H32FN3O5S/c1-20-3-6-24(34-31(37)22-5-8-27-28(15-22)41-14-13-40-27)17-26(20)35-32(38)30-16-21-4-7-25(18-29(21)42-30)39-12-2-10-36-11-9-23(33)19-36/h3-8,15-18,23H,2,9-14,19H2,1H3,(H,34,37)(H,35,38)
• InChIKey: ZBRCYEWMFFYLPH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 170162067) is N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

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

The canonical SMILES for N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2ccc(OCCCN3CCC(F)C3)cc2s1.

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

The InChIKey is ZBRCYEWMFFYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O5S/c1-20-3-6-24(34-31(37)22-5-8-27-28(15-22)41-14-13-40-27)17-26(20)35-32(38)30-16-21-4-7-25(18-29(21)42-30)39-12-2-10-36-11-9-23(33)19-36/h3-8,15-18,23H,2,9-14,19H2,1H3,(H,34,37)(H,35,38).

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

N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 589.69 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 170162067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).