1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one

C14H16N4O2S2 — CID 2633806

IUPAC1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESCCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1
InChIInChI=1S/C14H16N4O2S2/c1-2-17-13(10-5-4-8-21-10)15-16-14(17)22-9-12(20)18-7-3-6-11(18)19/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyOVUKLIDZTBNQEX-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 2633806) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID2633806
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESCCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1
InChIInChI=1S/C14H16N4O2S2/c1-2-17-13(10-5-4-8-21-10)15-16-14(17)22-9-12(20)18-7-3-6-11(18)19/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyOVUKLIDZTBNQEX-UHFFFAOYSA-N
XLogP2.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one (CID 2633806) is 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one is CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1.
What is the InChIKey of 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is OVUKLIDZTBNQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-2-17-13(10-5-4-8-21-10)15-16-14(17)22-9-12(20)18-7-3-6-11(18)19/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 336.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 2633806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).