N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C21H24N4O3S2 — CID 46416584

IUPACN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)CCn3c(-c4cccs4)n[nH]c3=S)c2O1
InChIInChI=1S/C21H24N4O3S2/c1-21(2)13-14-5-3-6-15(18(14)28-21)27-11-9-22-17(26)8-10-25-19(23-24-20(25)29)16-7-4-12-30-16/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)(H,24,29)
InChIKeyWKPRLBBMMWQTSD-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.97
Rot. Bonds8

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 46416584) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID46416584
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)CCn3c(-c4cccs4)n[nH]c3=S)c2O1
InChIInChI=1S/C21H24N4O3S2/c1-21(2)13-14-5-3-6-15(18(14)28-21)27-11-9-22-17(26)8-10-25-19(23-24-20(25)29)16-7-4-12-30-16/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)(H,24,29)
InChIKeyWKPRLBBMMWQTSD-UHFFFAOYSA-N
XLogP3.97
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 46416584) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC1(C)Cc2cccc(OCCNC(=O)CCn3c(-c4cccs4)n[nH]c3=S)c2O1.
What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is WKPRLBBMMWQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-21(2)13-14-5-3-6-15(18(14)28-21)27-11-9-22-17(26)8-10-25-19(23-24-20(25)29)16-7-4-12-30-16/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)(H,24,29).
What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 444.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 46416584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).