2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide

C16H21N5O3S — CID 9019459

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
SMILESCCOc1cc2c(cc1CNC(=O)CSc1n[nH]c(N)n1)O[C@@H](C)C2
InChIInChI=1S/C16H21N5O3S/c1-3-23-12-5-10-4-9(2)24-13(10)6-11(12)7-18-14(22)8-25-16-19-15(17)20-21-16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,22)(H3,17,19,20,21)/t9-/m0/s1
InChIKeyVUUOMIHONMYDJN-VIFPVBQESA-N
MW363.44 g/mol
LogP1.52
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide (PubChem CID 9019459) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
PubChem CID9019459
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
SMILESCCOc1cc2c(cc1CNC(=O)CSc1n[nH]c(N)n1)O[C@@H](C)C2
InChIInChI=1S/C16H21N5O3S/c1-3-23-12-5-10-4-9(2)24-13(10)6-11(12)7-18-14(22)8-25-16-19-15(17)20-21-16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,22)(H3,17,19,20,21)/t9-/m0/s1
InChIKeyVUUOMIHONMYDJN-VIFPVBQESA-N
XLogP1.52
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9400447
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 39945277
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
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 92784205
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide (CID 9019459) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide is CCOc1cc2c(cc1CNC(=O)CSc1n[nH]c(N)n1)O[C@@H](C)C2.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
The InChIKey is VUUOMIHONMYDJN-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-3-23-12-5-10-4-9(2)24-13(10)6-11(12)7-18-14(22)8-25-16-19-15(17)20-21-16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,22)(H3,17,19,20,21)/t9-/m0/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide has a molecular weight of 363.44 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide is sourced from PubChem (CID 9019459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).