ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate

C20H15BrN2O3S — CID 3941105

IUPACethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CSc1ncnc2ccccc12
InChIInChI=1S/C20H15BrN2O3S/c1-2-25-20(24)18-15(14-9-12(21)7-8-17(14)26-18)10-27-19-13-5-3-4-6-16(13)22-11-23-19/h3-9,11H,2,10H2,1H3
InChIKeyCKNWLULCYUWWAS-UHFFFAOYSA-N
MW443.32 g/mol
LogP5.61
Rot. Bonds5

About ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 3941105) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID3941105
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Nameethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CSc1ncnc2ccccc12
InChIInChI=1S/C20H15BrN2O3S/c1-2-25-20(24)18-15(14-9-12(21)7-8-17(14)26-18)10-27-19-13-5-3-4-6-16(13)22-11-23-19/h3-9,11H,2,10H2,1H3
InChIKeyCKNWLULCYUWWAS-UHFFFAOYSA-N
XLogP5.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55637385
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55997674
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 8897645
ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 844595
ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776265
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 3941105) is ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1CSc1ncnc2ccccc12.
What is the InChIKey of ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is CKNWLULCYUWWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c1-2-25-20(24)18-15(14-9-12(21)7-8-17(14)26-18)10-27-19-13-5-3-4-6-16(13)22-11-23-19/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 443.32 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3941105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).