ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate

C10H13N3O6S — CID 116699985

IUPACethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)NC(=O)CSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C10H13N3O6S/c1-3-17-8(15)7-12-13-10(19-7)20-5-6(14)11-9(16)18-4-2/h3-5H2,1-2H3,(H,11,14,16)
InChIKeyLSFKNCGNHIUGOD-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.61
Rot. Bonds6

About ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699985) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699985
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Nameethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)NC(=O)CSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C10H13N3O6S/c1-3-17-8(15)7-12-13-10(19-7)20-5-6(14)11-9(16)18-4-2/h3-5H2,1-2H3,(H,11,14,16)
InChIKeyLSFKNCGNHIUGOD-UHFFFAOYSA-N
XLogP0.61
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699770
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(4-methylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699933
ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700057
ethyl N-[2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-ethylamino]acetyl]carbamate
CID 9373688
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl N-[2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 42902733
ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116699985) is ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)NC(=O)CSc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is LSFKNCGNHIUGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c1-3-17-8(15)7-12-13-10(19-7)20-5-6(14)11-9(16)18-4-2/h3-5H2,1-2H3,(H,11,14,16).
What are the key properties of ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 303.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).