ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H22N4O3S2 — CID 2159392

IUPACethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)OCC
InChIInChI=1S/C16H22N4O3S2/c1-3-5-8-20-13(10-17-15(22)12-7-6-9-24-12)18-19-16(20)25-11-14(21)23-4-2/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,17,22)
InChIKeyKYPNVYBXGZYKCW-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.72
Rot. Bonds10

About ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159392) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159392
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Nameethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)OCC
InChIInChI=1S/C16H22N4O3S2/c1-3-5-8-20-13(10-17-15(22)12-7-6-9-24-12)18-19-16(20)25-11-14(21)23-4-2/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,17,22)
InChIKeyKYPNVYBXGZYKCW-UHFFFAOYSA-N
XLogP2.72
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159392) is ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KYPNVYBXGZYKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-3-5-8-20-13(10-17-15(22)12-7-6-9-24-12)18-19-16(20)25-11-14(21)23-4-2/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,17,22).
What are the key properties of ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 382.51 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).