ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C14H15BrN2O3S — CID 8776317

IUPACethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CS/C(N)=N/C
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-13(18)12-10(7-21-14(16)17-2)9-6-8(15)4-5-11(9)20-12/h4-6H,3,7H2,1-2H3,(H2,16,17)
InChIKeyGPHRYQHQJSKXEM-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.55
Rot. Bonds4

About ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 8776317) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID8776317
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Nameethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CS/C(N)=N/C
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-13(18)12-10(7-21-14(16)17-2)9-6-8(15)4-5-11(9)20-12/h4-6H,3,7H2,1-2H3,(H2,16,17)
InChIKeyGPHRYQHQJSKXEM-UHFFFAOYSA-N
XLogP3.55
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-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-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776265
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105
ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55637385
ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55997674
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
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-[(1R)-1-phenylethyl]azanium
CID 8897645
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 8776317) is ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1CS/C(N)=N/C.
What is the InChIKey of ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is GPHRYQHQJSKXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-3-19-13(18)12-10(7-21-14(16)17-2)9-6-8(15)4-5-11(9)20-12/h4-6H,3,7H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8776317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).