N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide

C19H17NO3S — CID 2679006

IUPACN-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2cccc(C(C)=O)c2)oc2ccccc12
InChIInChI=1S/C19H17NO3S/c1-12(21)13-6-5-7-14(10-13)20-19(22)18-16(11-24-2)15-8-3-4-9-17(15)23-18/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyMIRKZHXZSDGCFR-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.75
Rot. Bonds5

About N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 2679006) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID2679006
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC NameN-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2cccc(C(C)=O)c2)oc2ccccc12
InChIInChI=1S/C19H17NO3S/c1-12(21)13-6-5-7-14(10-13)20-19(22)18-16(11-24-2)15-8-3-4-9-17(15)23-18/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyMIRKZHXZSDGCFR-UHFFFAOYSA-N
XLogP4.75
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 4780812
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 24582389
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 18084321
N-(4-acetyl-1,3-thiazol-2-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17402075
N-(3-acetamidophenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7914455
3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17406317
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 8871580
N-[3-(hydroxymethyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112770851
N-[3-(2-methylpropanoylamino)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 39131562
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 2679006) is N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)Nc2cccc(C(C)=O)c2)oc2ccccc12.
What is the InChIKey of N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is MIRKZHXZSDGCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-12(21)13-6-5-7-14(10-13)20-19(22)18-16(11-24-2)15-8-3-4-9-17(15)23-18/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2679006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).