3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C25H19ClFN5OS — CID 129245123

IUPAC3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3sccc3Cl)nc2c1
InChIInChI=1S/C25H19ClFN5OS/c26-18-9-13-34-24(18)23-22(15-3-6-17(27)7-4-15)31-19-8-5-16(14-20(19)32-23)25(33)30-10-1-2-21-28-11-12-29-21/h3-9,11-14H,1-2,10H2,(H,28,29)(H,30,33)
InChIKeyVYDAEKSENJIELE-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.90
Rot. Bonds7

About 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 129245123) has the molecular formula C25H19ClFN5OS and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID129245123
Molecular FormulaC25H19ClFN5OS
Molecular Weight491.98 g/mol
Exact Mass491.10
IUPAC Name3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3sccc3Cl)nc2c1
InChIInChI=1S/C25H19ClFN5OS/c26-18-9-13-34-24(18)23-22(15-3-6-17(27)7-4-15)31-19-8-5-16(14-20(19)32-23)25(33)30-10-1-2-21-28-11-12-29-21/h3-9,11-14H,1-2,10H2,(H,28,29)(H,30,33)
InChIKeyVYDAEKSENJIELE-UHFFFAOYSA-N
XLogP5.90
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 129245123) is 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3sccc3Cl)nc2c1.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is VYDAEKSENJIELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5OS/c26-18-9-13-34-24(18)23-22(15-3-6-17(27)7-4-15)31-19-8-5-16(14-20(19)32-23)25(33)30-10-1-2-21-28-11-12-29-21/h3-9,11-14H,1-2,10H2,(H,28,29)(H,30,33).
What are the key properties of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 129245123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).