2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C23H29N5O3S2 — CID 25163833

IUPAC2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIInChI=1S/C23H29N5O3S2/c1-4-27(5-2)13-14-31-22(30)17-9-11-18(12-10-17)24-20(29)16-33-23-26-25-21(28(23)6-3)19-8-7-15-32-19/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,24,29)
InChIKeyJCQIHPRQLHHBEE-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.26
Rot. Bonds12

About 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 25163833) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID25163833
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIInChI=1S/C23H29N5O3S2/c1-4-27(5-2)13-14-31-22(30)17-9-11-18(12-10-17)24-20(29)16-33-23-26-25-21(28(23)6-3)19-8-7-15-32-19/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,24,29)
InChIKeyJCQIHPRQLHHBEE-UHFFFAOYSA-N
XLogP4.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 25163833) is 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JCQIHPRQLHHBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-4-27(5-2)13-14-31-22(30)17-9-11-18(12-10-17)24-20(29)16-33-23-26-25-21(28(23)6-3)19-8-7-15-32-19/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,24,29).
What are the key properties of 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.65 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 25163833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).