ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate

C20H19NO4S — CID 4250174

IUPACethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccccc1
InChIInChI=1S/C20H19NO4S/c1-2-24-20(23)19-18(15-10-6-7-11-16(15)25-19)21-17(22)12-13-26-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,22)
InChIKeyLIXCUWRSJCKAIF-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.73
Rot. Bonds7

About ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate

ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate (PubChem CID 4250174) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
PubChem CID4250174
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccccc1
InChIInChI=1S/C20H19NO4S/c1-2-24-20(23)19-18(15-10-6-7-11-16(15)25-19)21-17(22)12-13-26-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,22)
InChIKeyLIXCUWRSJCKAIF-UHFFFAOYSA-N
XLogP4.73
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate
CID 25261499
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144
ethyl 3-[[2-(3-cyclopentylpropanoyloxy)acetyl]amino]-1-benzofuran-2-carboxylate
CID 5019604
ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate
CID 41273431
methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
CID 52946972
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 5165811
ethyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxylate
CID 7117067
methyl 3-(3-phenylpropanoylamino)-1-benzofuran-2-carboxylate
CID 52943074
ethyl 3-[(4-butoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 16814955
ethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117039
ethyl 3-[(3-fluorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 4569687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate (CID 4250174) is ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccccc1.
What is the InChIKey of ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The InChIKey is LIXCUWRSJCKAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-24-20(23)19-18(15-10-6-7-11-16(15)25-19)21-17(22)12-13-26-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,22).
What are the key properties of ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4250174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).