methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate

C19H17NO4S — CID 52946972

IUPACmethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C19H17NO4S/c1-12-7-9-13(10-8-12)25-11-16(21)20-17-14-5-3-4-6-15(14)24-18(17)19(22)23-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyZMITXFKGOHLREG-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.26
Rot. Bonds5

About methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate

methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 52946972) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
PubChem CID52946972
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C19H17NO4S/c1-12-7-9-13(10-8-12)25-11-16(21)20-17-14-5-3-4-6-15(14)24-18(17)19(22)23-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyZMITXFKGOHLREG-UHFFFAOYSA-N
XLogP4.26
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.26
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-(3-phenylpropanoylamino)-1-benzofuran-2-carboxylate
CID 52943074
ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
CID 4250174
methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
CID 118450174
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
CID 25261663
N-[2-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]butanamide
CID 974708
ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate
CID 4794545
ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate
CID 41273431
N-(4-methoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16814466
N-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]-1-benzofuran-2-carboxamide
CID 20875391
3-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzofuran-2-carboxamide
CID 43980597

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate (CID 52946972) is methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(C)cc1.
What is the InChIKey of methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is ZMITXFKGOHLREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12-7-9-13(10-8-12)25-11-16(21)20-17-14-5-3-4-6-15(14)24-18(17)19(22)23-2/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate?
methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 52946972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).