2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide

C21H26N2O4S — CID 78849384

IUPAC2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCc2occc21
InChIInChI=1S/C21H26N2O4S/c1-26-18-8-4-3-6-15(18)20(24)23-17(11-13-28-2)21(25)22-16-7-5-9-19-14(16)10-12-27-19/h3-4,6,8,10,12,16-17H,5,7,9,11,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyWULJQGGUIWXOGZ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.33
Rot. Bonds8

About 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide (PubChem CID 78849384) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide
PubChem CID78849384
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCc2occc21
InChIInChI=1S/C21H26N2O4S/c1-26-18-8-4-3-6-15(18)20(24)23-17(11-13-28-2)21(25)22-16-7-5-9-19-14(16)10-12-27-19/h3-4,6,8,10,12,16-17H,5,7,9,11,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyWULJQGGUIWXOGZ-UHFFFAOYSA-N
XLogP3.33
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide with MolForge

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Related Compounds

N-[1-[(1-benzylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42910422
2-methylsulfanyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 42949896
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
2-amino-4-methoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)butanamide
CID 62477129
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
4-amino-2-methoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 107207796
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide (CID 78849384) is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCc2occc21.
What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide?
The InChIKey is WULJQGGUIWXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-26-18-8-4-3-6-15(18)20(24)23-17(11-13-28-2)21(25)22-16-7-5-9-19-14(16)10-12-27-19/h3-4,6,8,10,12,16-17H,5,7,9,11,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide?
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 78849384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).