2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C18H17N5O2S2 — CID 655379

IUPAC2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12
InChIInChI=1S/C18H17N5O2S2/c1-2-22-16(25)13-7-3-4-8-14(13)23-17(22)20-21-18(23)27-11-15(24)19-10-12-6-5-9-26-12/h3-9H,2,10-11H2,1H3,(H,19,24)
InChIKeyBMNWWOCVLIBAON-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.53
Rot. Bonds6

About 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 655379) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID655379
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12
InChIInChI=1S/C18H17N5O2S2/c1-2-22-16(25)13-7-3-4-8-14(13)23-17(22)20-21-18(23)27-11-15(24)19-10-12-6-5-9-26-12/h3-9H,2,10-11H2,1H3,(H,19,24)
InChIKeyBMNWWOCVLIBAON-UHFFFAOYSA-N
XLogP2.53
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 655379) is 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12.
What is the InChIKey of 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BMNWWOCVLIBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-2-22-16(25)13-7-3-4-8-14(13)23-17(22)20-21-18(23)27-11-15(24)19-10-12-6-5-9-26-12/h3-9H,2,10-11H2,1H3,(H,19,24).
What are the key properties of 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 399.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 655379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).