tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate

C24H19ClFN3O3S — CID 59536174

IUPACtert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C24H19ClFN3O3S/c1-24(2,3)32-23(31)20-14(13-8-9-15(25)16(26)10-13)12-33-22(20)29-21(30)19-11-27-17-6-4-5-7-18(17)28-19/h4-12H,1-3H3,(H,29,30)
InChIKeyKHMWEYPITCVHJC-UHFFFAOYSA-N
MW483.95 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate

tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 59536174) has the molecular formula C24H19ClFN3O3S and a molecular weight of 483.95 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate
PubChem CID59536174
Molecular FormulaC24H19ClFN3O3S
Molecular Weight483.95 g/mol
Exact Mass483.08
IUPAC Nametert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C24H19ClFN3O3S/c1-24(2,3)32-23(31)20-14(13-8-9-15(25)16(26)10-13)12-33-22(20)29-21(30)19-11-27-17-6-4-5-7-18(17)28-19/h4-12H,1-3H3,(H,29,30)
InChIKeyKHMWEYPITCVHJC-UHFFFAOYSA-N
XLogP6.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate (CID 59536174) is tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is KHMWEYPITCVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3S/c1-24(2,3)32-23(31)20-14(13-8-9-15(25)16(26)10-13)12-33-22(20)29-21(30)19-11-27-17-6-4-5-7-18(17)28-19/h4-12H,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate?
tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 483.95 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 59536174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).