5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide

C16H17BrN2O2S — CID 144679916

IUPAC5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCSCC2)oc2cc(NC)c(Br)cc12
InChIInChI=1S/C16H17BrN2O2S/c1-18-12-8-13-10(7-11(12)17)14(16(20)19-2)15(21-13)9-3-5-22-6-4-9/h3,7-8,18H,4-6H2,1-2H3,(H,19,20)
InChIKeySOYAQRHSSXMHCZ-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.12
Rot. Bonds3

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

5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide (PubChem CID 144679916) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
PubChem CID144679916
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCSCC2)oc2cc(NC)c(Br)cc12
InChIInChI=1S/C16H17BrN2O2S/c1-18-12-8-13-10(7-11(12)17)14(16(20)19-2)15(21-13)9-3-5-22-6-4-9/h3,7-8,18H,4-6H2,1-2H3,(H,19,20)
InChIKeySOYAQRHSSXMHCZ-UHFFFAOYSA-N
XLogP4.12
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
CID 144679859
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
5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide
CID 144681550
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
5-bromo-2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-hydrazinyl-N-methyl-1-benzofuran-3-carboxamide
CID 163903304
5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide
CID 67394929
5-bromo-2-(4-fluoro-2-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 102364319
2-(4-bromophenyl)-5-methoxy-N-methyl-1-benzofuran-3-carboxamide
CID 10316448
5-bromo-2-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90332417
5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
CID 90332525
5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde
CID 144681498

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide (CID 144679916) is 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CCSCC2)oc2cc(NC)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The InChIKey is SOYAQRHSSXMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-18-12-8-13-10(7-11(12)17)14(16(20)19-2)15(21-13)9-3-5-22-6-4-9/h3,7-8,18H,4-6H2,1-2H3,(H,19,20).
What are the key properties of 5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
5-bromo-2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-(methylamino)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144679916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).