2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C25H22N4O3S — CID 3305466

IUPAC2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1
InChIInChI=1S/C25H22N4O3S/c1-3-29-24(21-14-17-10-7-13-20(31-2)23(17)32-21)27-28-25(29)33-15-22(30)26-19-12-6-9-16-8-4-5-11-18(16)19/h4-14H,3,15H2,1-2H3,(H,26,30)
InChIKeyICQZPMDPHOGNRX-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.60
Rot. Bonds7

About 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 3305466) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID3305466
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1
InChIInChI=1S/C25H22N4O3S/c1-3-29-24(21-14-17-10-7-13-20(31-2)23(17)32-21)27-28-25(29)33-15-22(30)26-19-12-6-9-16-8-4-5-11-18(16)19/h4-14H,3,15H2,1-2H3,(H,26,30)
InChIKeyICQZPMDPHOGNRX-UHFFFAOYSA-N
XLogP5.60
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3514221
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021806
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126362337
ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4237847
methyl 2-[[2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126352943
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18774471
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2042438
2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19731971
N-(5-chloro-2-methoxyphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3920956
2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5002986
2-[[4-amino-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1021832
2-[[4-amino-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1021842

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 3305466) is 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1.
What is the InChIKey of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is ICQZPMDPHOGNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-3-29-24(21-14-17-10-7-13-20(31-2)23(17)32-21)27-28-25(29)33-15-22(30)26-19-12-6-9-16-8-4-5-11-18(16)19/h4-14H,3,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 458.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 3305466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).