ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C18H18N4O4S2 — CID 2222016

IUPACethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C
InChIInChI=1S/C18H18N4O4S2/c1-4-25-17(24)14-10(2)11(3)28-16(14)20-13(23)9-27-18-22-21-15(26-18)12-6-5-7-19-8-12/h5-8H,4,9H2,1-3H3,(H,20,23)
InChIKeyAFMHQXUVDMAVHG-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2222016) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2222016
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C
InChIInChI=1S/C18H18N4O4S2/c1-4-25-17(24)14-10(2)11(3)28-16(14)20-13(23)9-27-18-22-21-15(26-18)12-6-5-7-19-8-12/h5-8H,4,9H2,1-3H3,(H,20,23)
InChIKeyAFMHQXUVDMAVHG-UHFFFAOYSA-N
XLogP3.72
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 2222016) is ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is AFMHQXUVDMAVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-4-25-17(24)14-10(2)11(3)28-16(14)20-13(23)9-27-18-22-21-15(26-18)12-6-5-7-19-8-12/h5-8H,4,9H2,1-3H3,(H,20,23).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2222016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).