2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

C16H17N5O3S2 — CID 2586397

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESCCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1
InChIInChI=1S/C16H17N5O3S2/c1-2-21-14(12-6-4-8-25-12)19-20-16(21)26-10-13(22)18-15(23)17-9-11-5-3-7-24-11/h3-8H,2,9-10H2,1H3,(H2,17,18,22,23)
InChIKeyWMYXHCXXOQSYGU-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.74
Rot. Bonds7

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (PubChem CID 2586397) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
PubChem CID2586397
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESCCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1
InChIInChI=1S/C16H17N5O3S2/c1-2-21-14(12-6-4-8-25-12)19-20-16(21)26-10-13(22)18-15(23)17-9-11-5-3-7-24-11/h3-8H,2,9-10H2,1H3,(H2,17,18,22,23)
InChIKeyWMYXHCXXOQSYGU-UHFFFAOYSA-N
XLogP2.74
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (CID 2586397) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The InChIKey is WMYXHCXXOQSYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-2-21-14(12-6-4-8-25-12)19-20-16(21)26-10-13(22)18-15(23)17-9-11-5-3-7-24-11/h3-8H,2,9-10H2,1H3,(H2,17,18,22,23).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide has a molecular weight of 391.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 2586397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).