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

C20H22N4O4S — CID 50745265

IUPACethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc(C)c1C
InChIInChI=1S/C20H22N4O4S/c1-4-27-20(26)17-12(2)13(3)29-19(17)22-15(25)8-5-9-16-23-18(24-28-16)14-7-6-10-21-11-14/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyNBPRJBPKXBBJDN-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.95
Rot. Bonds8

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

ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate (PubChem CID 50745265) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate
PubChem CID50745265
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc(C)c1C
InChIInChI=1S/C20H22N4O4S/c1-4-27-20(26)17-12(2)13(3)29-19(17)22-15(25)8-5-9-16-23-18(24-28-16)14-7-6-10-21-11-14/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyNBPRJBPKXBBJDN-UHFFFAOYSA-N
XLogP3.95
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 17375380
CID 17375380
CID 3148779
CID 3148779
CID 3148782
CID 3148782
CID 24687983
CID 24687983
CID 3148778
CID 3148778
CID 118158674
CID 118158674
CID 53337378
CID 53337378
CID 53337379
CID 53337379
CID 86266927
CID 86266927
CID 46869146
CID 46869146
CID 118158607
CID 118158607
CID 118158717
CID 118158717

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate (CID 50745265) is ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate?
The InChIKey is NBPRJBPKXBBJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-27-20(26)17-12(2)13(3)29-19(17)22-15(25)8-5-9-16-23-18(24-28-16)14-7-6-10-21-11-14/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 50745265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).