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

C16H17BrN2O3S — CID 8776265

IUPACethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESC=CC/N=C(\N)SCc1c(C(=O)OCC)oc2ccc(Br)cc12
InChIInChI=1S/C16H17BrN2O3S/c1-3-7-19-16(18)23-9-12-11-8-10(17)5-6-13(11)22-14(12)15(20)21-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H2,18,19)
InChIKeyBIBQWECGBSUPHS-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.11
Rot. Bonds6

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

ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 8776265) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID8776265
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Nameethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESC=CC/N=C(\N)SCc1c(C(=O)OCC)oc2ccc(Br)cc12
InChIInChI=1S/C16H17BrN2O3S/c1-3-7-19-16(18)23-9-12-11-8-10(17)5-6-13(11)22-14(12)15(20)21-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H2,18,19)
InChIKeyBIBQWECGBSUPHS-UHFFFAOYSA-N
XLogP4.11
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
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-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
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
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 8776265) is ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is C=CC/N=C(\N)SCc1c(C(=O)OCC)oc2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is BIBQWECGBSUPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-3-7-19-16(18)23-9-12-11-8-10(17)5-6-13(11)22-14(12)15(20)21-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H2,18,19).
What are the key properties of ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 397.29 g/mol, XLogP of 4.11, 6 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'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8776265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).