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

C17H17N5O3S2 — CID 7272847

IUPACethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C17H17N5O3S2/c1-2-25-16(24)11-5-7-12(8-6-11)19-14(23)10-27-17-21-20-15(22(17)18)13-4-3-9-26-13/h3-9H,2,10,18H2,1H3,(H,19,23)
InChIKeyLBXSFRKBJVQVHB-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.63
Rot. Bonds7

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

ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7272847) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7272847
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C17H17N5O3S2/c1-2-25-16(24)11-5-7-12(8-6-11)19-14(23)10-27-17-21-20-15(22(17)18)13-4-3-9-26-13/h3-9H,2,10,18H2,1H3,(H,19,23)
InChIKeyLBXSFRKBJVQVHB-UHFFFAOYSA-N
XLogP2.63
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7272847) is ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is LBXSFRKBJVQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-2-25-16(24)11-5-7-12(8-6-11)19-14(23)10-27-17-21-20-15(22(17)18)13-4-3-9-26-13/h3-9H,2,10,18H2,1H3,(H,19,23).
What are the key properties of ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 403.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7272847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).