methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate

C24H18BrNO4S — CID 25261663

IUPACmethyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H18BrNO4S/c1-29-24(28)21-20(18-9-5-6-10-19(18)30-21)26-23(27)22(15-7-3-2-4-8-15)31-17-13-11-16(25)12-14-17/h2-14,22H,1H3,(H,26,27)
InChIKeyNNVNVYKAXWHBRA-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.45
Rot. Bonds6

About methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate

methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 25261663) has the molecular formula C24H18BrNO4S and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
PubChem CID25261663
Molecular FormulaC24H18BrNO4S
Molecular Weight496.38 g/mol
Exact Mass495.01
IUPAC Namemethyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H18BrNO4S/c1-29-24(28)21-20(18-9-5-6-10-19(18)30-21)26-23(27)22(15-7-3-2-4-8-15)31-17-13-11-16(25)12-14-17/h2-14,22H,1H3,(H,26,27)
InChIKeyNNVNVYKAXWHBRA-UHFFFAOYSA-N
XLogP6.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.45
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
methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
CID 52946972
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144
methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154433505
(2R)-2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675016
methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
CID 118450174
dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
CID 2862583
N-(4-bromophenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168358
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate (CID 25261663) is methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is NNVNVYKAXWHBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4S/c1-29-24(28)21-20(18-9-5-6-10-19(18)30-21)26-23(27)22(15-7-3-2-4-8-15)31-17-13-11-16(25)12-14-17/h2-14,22H,1H3,(H,26,27).
What are the key properties of methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate?
methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 25261663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).