(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

C20H21N3O4S — CID 18133713

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESCCc1nnc(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)o1
InChIInChI=1S/C20H21N3O4S/c1-2-17-21-22-18(27-17)13-26-20(24)16-12-15(14-6-4-3-5-7-14)19(28-16)23-8-10-25-11-9-23/h3-7,12H,2,8-11,13H2,1H3
InChIKeyPMVQBEUPFXPTGW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.55
Rot. Bonds6

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (PubChem CID 18133713) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
PubChem CID18133713
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESCCc1nnc(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)o1
InChIInChI=1S/C20H21N3O4S/c1-2-17-21-22-18(27-17)13-26-20(24)16-12-15(14-6-4-3-5-7-14)19(28-16)23-8-10-25-11-9-23/h3-7,12H,2,8-11,13H2,1H3
InChIKeyPMVQBEUPFXPTGW-UHFFFAOYSA-N
XLogP3.55
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (CID 18133713) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is CCc1nnc(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The InChIKey is PMVQBEUPFXPTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-17-21-22-18(27-17)13-26-20(24)16-12-15(14-6-4-3-5-7-14)19(28-16)23-8-10-25-11-9-23/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is sourced from PubChem (CID 18133713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).