5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide

C20H20BrFN4OS — CID 155287937

IUPAC5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc4cc(Br)cnc4s3)cc2F)CC1
InChIInChI=1S/C20H20BrFN4OS/c1-2-25-5-7-26(8-6-25)17-4-3-15(11-16(17)22)24-19(27)18-10-13-9-14(21)12-23-20(13)28-18/h3-4,9-12H,2,5-8H2,1H3,(H,24,27)
InChIKeyJFJLWXMFMMRREN-UHFFFAOYSA-N
MW463.38 g/mol
LogP4.59
Rot. Bonds4

About 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide

5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155287937) has the molecular formula C20H20BrFN4OS and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID155287937
Molecular FormulaC20H20BrFN4OS
Molecular Weight463.38 g/mol
Exact Mass462.05
IUPAC Name5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc4cc(Br)cnc4s3)cc2F)CC1
InChIInChI=1S/C20H20BrFN4OS/c1-2-25-5-7-26(8-6-25)17-4-3-15(11-16(17)22)24-19(27)18-10-13-9-14(21)12-23-20(13)28-18/h3-4,9-12H,2,5-8H2,1H3,(H,24,27)
InChIKeyJFJLWXMFMMRREN-UHFFFAOYSA-N
XLogP4.59
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 155287937) is 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide is CCN1CCN(c2ccc(NC(=O)c3cc4cc(Br)cnc4s3)cc2F)CC1.
What is the InChIKey of 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JFJLWXMFMMRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4OS/c1-2-25-5-7-26(8-6-25)17-4-3-15(11-16(17)22)24-19(27)18-10-13-9-14(21)12-23-20(13)28-18/h3-4,9-12H,2,5-8H2,1H3,(H,24,27).
What are the key properties of 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 463.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155287937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).