N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide

C19H22N2O3S — CID 39966605

IUPACN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCCOc1cc2c(cc1CNC(=O)c1cccnc1SC)O[C@@H](C)C2
InChIInChI=1S/C19H22N2O3S/c1-4-23-16-9-13-8-12(2)24-17(13)10-14(16)11-21-18(22)15-6-5-7-20-19(15)25-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyVMCGQPQHLARQMH-LBPRGKRZSA-N
MW358.46 g/mol
LogP3.46
Rot. Bonds6

About N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 39966605) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID39966605
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCCOc1cc2c(cc1CNC(=O)c1cccnc1SC)O[C@@H](C)C2
InChIInChI=1S/C19H22N2O3S/c1-4-23-16-9-13-8-12(2)24-17(13)10-14(16)11-21-18(22)15-6-5-7-20-19(15)25-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyVMCGQPQHLARQMH-LBPRGKRZSA-N
XLogP3.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide with MolForge

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Related Compounds

2-(difluoromethylsulfanyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pyridine-3-carboxamide
CID 24550196
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 31475715
2-ethoxy-N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398889
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2,5-difluorobenzamide
CID 25478847
5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide
CID 9400290
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1H-indazole-3-carboxamide
CID 9268865
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1H-indazole-3-carboxamide
CID 9268869
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39945260
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 39945277

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 39966605) is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide is CCOc1cc2c(cc1CNC(=O)c1cccnc1SC)O[C@@H](C)C2.
What is the InChIKey of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is VMCGQPQHLARQMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-23-16-9-13-8-12(2)24-17(13)10-14(16)11-21-18(22)15-6-5-7-20-19(15)25-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 39966605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).