5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide

C16H17BrN2O2S2 — CID 144679859

IUPAC5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCSCC2)oc2cc(N(C)S)c(Br)cc12
InChIInChI=1S/C16H17BrN2O2S2/c1-18-16(20)14-10-7-11(17)12(19(2)22)8-13(10)21-15(14)9-3-5-23-6-4-9/h3,7-8,22H,4-6H2,1-2H3,(H,18,20)
InChIKeyLRJROYYMXPXPFE-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.36
Rot. Bonds3

About 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide

5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144679859) has the molecular formula C16H17BrN2O2S2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
PubChem CID144679859
Molecular FormulaC16H17BrN2O2S2
Molecular Weight413.36 g/mol
Exact Mass411.99
IUPAC Name5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCSCC2)oc2cc(N(C)S)c(Br)cc12
InChIInChI=1S/C16H17BrN2O2S2/c1-18-16(20)14-10-7-11(17)12(19(2)22)8-13(10)21-15(14)9-3-5-23-6-4-9/h3,7-8,22H,4-6H2,1-2H3,(H,18,20)
InChIKeyLRJROYYMXPXPFE-UHFFFAOYSA-N
XLogP4.36
TPSA45.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
CID 144679916
5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide
CID 144681550
5-bromo-2-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90332417
5-bromo-2-(4-fluoro-2-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 102364319
5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
CID 90332525
ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 90332403
5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine
CID 144681488
5-bromo-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide;ethane
CID 144679717
5-bromo-N-methyl-6-(methylamino)-2-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide
CID 90341110
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
CID 144764067
2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123938921

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide (CID 144679859) is 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CCSCC2)oc2cc(N(C)S)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is LRJROYYMXPXPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S2/c1-18-16(20)14-10-7-11(17)12(19(2)22)8-13(10)21-15(14)9-3-5-23-6-4-9/h3,7-8,22H,4-6H2,1-2H3,(H,18,20).
What are the key properties of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144679859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).