ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H18N4O4S2 — CID 2204979

IUPACethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C
InChIInChI=1S/C17H18N4O4S2/c1-4-24-16(23)13-9(2)10(3)27-15(13)18-12(22)8-26-17-19-14(20-21-17)11-6-5-7-25-11/h5-7H,4,8H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyLTTJVSIBFUEAIY-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2204979) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2204979
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Nameethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C
InChIInChI=1S/C17H18N4O4S2/c1-4-24-16(23)13-9(2)10(3)27-15(13)18-12(22)8-26-17-19-14(20-21-17)11-6-5-7-25-11/h5-7H,4,8H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyLTTJVSIBFUEAIY-UHFFFAOYSA-N
XLogP3.65
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2204979) is ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LTTJVSIBFUEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-4-24-16(23)13-9(2)10(3)27-15(13)18-12(22)8-26-17-19-14(20-21-17)11-6-5-7-25-11/h5-7H,4,8H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2204979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).