ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H21N3O4S2 — CID 1162767

IUPACethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C
InChIInChI=1S/C20H21N3O4S2/c1-4-26-19(25)17-12(2)13(3)29-18(17)21-15(24)11-28-20-23-22-16(27-20)10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,21,24)
InChIKeyNTMUPKVOXQUJPB-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1162767) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1162767
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C
InChIInChI=1S/C20H21N3O4S2/c1-4-26-19(25)17-12(2)13(3)29-18(17)21-15(24)11-28-20-23-22-16(27-20)10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,21,24)
InChIKeyNTMUPKVOXQUJPB-UHFFFAOYSA-N
XLogP4.25
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1162767) is ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NTMUPKVOXQUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-4-26-19(25)17-12(2)13(3)29-18(17)21-15(24)11-28-20-23-22-16(27-20)10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1162767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).