ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate

C19H19FN4O5S — CID 55854470

IUPACethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncnc4cccc(F)c34)CC2)o1
InChIInChI=1S/C19H19FN4O5S/c1-2-28-19(25)15-6-7-16(29-15)30(26,27)24-10-8-23(9-11-24)18-17-13(20)4-3-5-14(17)21-12-22-18/h3-7,12H,2,8-11H2,1H3
InChIKeySBBBKIZHMLBMCD-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.05
Rot. Bonds5

About ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55854470) has the molecular formula C19H19FN4O5S and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55854470
Molecular FormulaC19H19FN4O5S
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Nameethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncnc4cccc(F)c34)CC2)o1
InChIInChI=1S/C19H19FN4O5S/c1-2-28-19(25)15-6-7-16(29-15)30(26,27)24-10-8-23(9-11-24)18-17-13(20)4-3-5-14(17)21-12-22-18/h3-7,12H,2,8-11H2,1H3
InChIKeySBBBKIZHMLBMCD-UHFFFAOYSA-N
XLogP2.05
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55854470) is ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncnc4cccc(F)c34)CC2)o1.
What is the InChIKey of ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is SBBBKIZHMLBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S/c1-2-28-19(25)15-6-7-16(29-15)30(26,27)24-10-8-23(9-11-24)18-17-13(20)4-3-5-14(17)21-12-22-18/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55854470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).