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

C21H21N5O2S2 — CID 112812136

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)N(Cc2cccnc2)Cc2ccco2)nnc1-c1cccs1
InChIInChI=1S/C21H21N5O2S2/c1-2-26-20(18-8-5-11-29-18)23-24-21(26)30-15-19(27)25(14-17-7-4-10-28-17)13-16-6-3-9-22-12-16/h3-12H,2,13-15H2,1H3
InChIKeyYUXVPVGWEPIPII-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.34
Rot. Bonds9

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

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 112812136) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID112812136
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)N(Cc2cccnc2)Cc2ccco2)nnc1-c1cccs1
InChIInChI=1S/C21H21N5O2S2/c1-2-26-20(18-8-5-11-29-18)23-24-21(26)30-15-19(27)25(14-17-7-4-10-28-17)13-16-6-3-9-22-12-16/h3-12H,2,13-15H2,1H3
InChIKeyYUXVPVGWEPIPII-UHFFFAOYSA-N
XLogP4.34
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
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-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (CID 112812136) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is CCn1c(SCC(=O)N(Cc2cccnc2)Cc2ccco2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is YUXVPVGWEPIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-2-26-20(18-8-5-11-29-18)23-24-21(26)30-15-19(27)25(14-17-7-4-10-28-17)13-16-6-3-9-22-12-16/h3-12H,2,13-15H2,1H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 439.57 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 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-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 112812136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).