N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide

C30H29FN4O5S — CID 169229482

About N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 169229482) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 169229482
• Molecular Formula: C30H29FN4O5S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(OCCCN4CCCC4)nc3s2)c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H29FN4O5S/c31-22-7-6-21(32-28(36)19-4-8-24-25(16-19)39-15-14-38-24)18-23(22)33-29(37)26-17-20-5-9-27(34-30(20)41-26)40-13-3-12-35-10-1-2-11-35/h4-9,16-18H,1-3,10-15H2,(H,32,36)(H,33,37)
• InChIKey: BCSAKQDCPNOFNY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide (CID 169229482) is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(OCCCN4CCCC4)nc3s2)c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BCSAKQDCPNOFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c31-22-7-6-21(32-28(36)19-4-8-24-25(16-19)39-15-14-38-24)18-23(22)33-29(37)26-17-20-5-9-27(34-30(20)41-26)40-13-3-12-35-10-1-2-11-35/h4-9,16-18H,1-3,10-15H2,(H,32,36)(H,33,37).

What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide?

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 169229482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).