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

C14H17N3O4S2 — CID 1235826

IUPACethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C)o2)sc(C)c1C
InChIInChI=1S/C14H17N3O4S2/c1-5-20-13(19)11-7(2)8(3)23-12(11)15-10(18)6-22-14-17-16-9(4)21-14/h5-6H2,1-4H3,(H,15,18)
InChIKeySAMFEKNHPPWCBD-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.96
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1235826) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1235826
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C)o2)sc(C)c1C
InChIInChI=1S/C14H17N3O4S2/c1-5-20-13(19)11-7(2)8(3)23-12(11)15-10(18)6-22-14-17-16-9(4)21-14/h5-6H2,1-4H3,(H,15,18)
InChIKeySAMFEKNHPPWCBD-UHFFFAOYSA-N
XLogP2.96
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4,5-dimethyl-2-[[2-[(5-methyl-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-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 1235826) is ethyl 4,5-dimethyl-2-[[2-[(5-methyl-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-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(C)o2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SAMFEKNHPPWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-5-20-13(19)11-7(2)8(3)23-12(11)15-10(18)6-22-14-17-16-9(4)21-14/h5-6H2,1-4H3,(H,15,18).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.96, 6 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-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1235826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).