N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide

C18H16BrNO2S — CID 26731468

IUPACN-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2ccc(Br)cc2C)oc2ccccc12
InChIInChI=1S/C18H16BrNO2S/c1-11-9-12(19)7-8-15(11)20-18(21)17-14(10-23-2)13-5-3-4-6-16(13)22-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyHLQGZUJXCOHWNM-UHFFFAOYSA-N
MW390.30 g/mol
LogP5.62
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26731468) has the molecular formula C18H16BrNO2S and a molecular weight of 390.30 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID26731468
Molecular FormulaC18H16BrNO2S
Molecular Weight390.30 g/mol
Exact Mass389.01
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2ccc(Br)cc2C)oc2ccccc12
InChIInChI=1S/C18H16BrNO2S/c1-11-9-12(19)7-8-15(11)20-18(21)17-14(10-23-2)13-5-3-4-6-16(13)22-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyHLQGZUJXCOHWNM-UHFFFAOYSA-N
XLogP5.62
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2679006
3-(methylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17460072
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 4780812
3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17406317
N-(4-bromo-2-methylphenyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 16546165
N-(4-acetyl-1,3-thiazol-2-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17402075
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 24582389
methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
CID 36930678
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 24634646
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 26731468) is N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)Nc2ccc(Br)cc2C)oc2ccccc12.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is HLQGZUJXCOHWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2S/c1-11-9-12(19)7-8-15(11)20-18(21)17-14(10-23-2)13-5-3-4-6-16(13)22-17/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 390.30 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26731468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).