methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate

C19H16BrNO4S — CID 25261499

IUPACmethyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4S/c1-24-19(23)18-17(14-4-2-3-5-15(14)25-18)21-16(22)10-11-26-13-8-6-12(20)7-9-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeySKQONKCFPYSLFM-UHFFFAOYSA-N
MW434.31 g/mol
LogP5.10
Rot. Bonds6

About methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate

methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate (PubChem CID 25261499) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate
PubChem CID25261499
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Namemethyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4S/c1-24-19(23)18-17(14-4-2-3-5-15(14)25-18)21-16(22)10-11-26-13-8-6-12(20)7-9-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeySKQONKCFPYSLFM-UHFFFAOYSA-N
XLogP5.10
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
CID 4250174
methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
CID 52946972
methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
CID 25261663
methyl 3-(3-phenylpropanoylamino)-1-benzofuran-2-carboxylate
CID 52943074
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]pentanamide
CID 4289356
methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
CID 118450174
3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 55998004
3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide
CID 60564287
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
3-(pentanoylamino)-1-benzofuran-2-carboxamide
CID 7385691
3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 18369006
3-[(4-bromobenzoyl)amino]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 16814422

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate (CID 25261499) is methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate?
The InChIKey is SKQONKCFPYSLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-24-19(23)18-17(14-4-2-3-5-15(14)25-18)21-16(22)10-11-26-13-8-6-12(20)7-9-13/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate?
methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate has a molecular weight of 434.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 25261499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).