5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide

C20H21BrN2O3S — CID 155244726

IUPAC5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccccc1SNC(=O)c1cc2cc(Br)c(N(C)C)cc2o1
InChIInChI=1S/C20H21BrN2O3S/c1-12(2)25-16-7-5-6-8-19(16)27-22-20(24)18-10-13-9-14(21)15(23(3)4)11-17(13)26-18/h5-12H,1-4H3,(H,22,24)
InChIKeyMWCYJIBIIUKEDM-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.49
Rot. Bonds6

About 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide

5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide (PubChem CID 155244726) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide
PubChem CID155244726
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccccc1SNC(=O)c1cc2cc(Br)c(N(C)C)cc2o1
InChIInChI=1S/C20H21BrN2O3S/c1-12(2)25-16-7-5-6-8-19(16)27-22-20(24)18-10-13-9-14(21)15(23(3)4)11-17(13)26-18/h5-12H,1-4H3,(H,22,24)
InChIKeyMWCYJIBIIUKEDM-UHFFFAOYSA-N
XLogP5.49
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-(dimethylamino)-N-(2-ethoxyphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 155244976
N-(2-ethoxyphenyl)sulfanyl-6-(ethylamino)-1-benzofuran-2-carboxamide
CID 155244898
5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21169957
N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155244949
6-(dimethylamino)-5-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234224
7-methoxy-N-(2-propan-2-yloxyphenyl)-1-benzofuran-2-carboxamide
CID 53281729
N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62659751
4,5-dibromo-N-(2-propan-2-yloxyphenyl)thiophene-2-carboxamide
CID 39498025
N-(3-aminobutyl)-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119494957
4-propan-2-yloxy-1-benzofuran-2-carboxylic acid
CID 68711544
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
6-(dimethylamino)-N-(2-methoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155244905

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide (CID 155244726) is 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide is CC(C)Oc1ccccc1SNC(=O)c1cc2cc(Br)c(N(C)C)cc2o1.
What is the InChIKey of 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide?
The InChIKey is MWCYJIBIIUKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-12(2)25-16-7-5-6-8-19(16)27-22-20(24)18-10-13-9-14(21)15(23(3)4)11-17(13)26-18/h5-12H,1-4H3,(H,22,24).
What are the key properties of 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide?
5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide has a molecular weight of 449.37 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(dimethylamino)-N-(2-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155244726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).