(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H18N2O4S — CID 7399814

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)c(C)s1
InChIInChI=1S/C19H18N2O4S/c1-12-10-15(13(2)26-12)16(22)8-9-18(23)24-11-17-20-21-19(25-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyDUBVUDNODGNETR-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.12
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7399814) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7399814
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)c(C)s1
InChIInChI=1S/C19H18N2O4S/c1-12-10-15(13(2)26-12)16(22)8-9-18(23)24-11-17-20-21-19(25-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyDUBVUDNODGNETR-UHFFFAOYSA-N
XLogP4.12
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
CID 78760954
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55366173
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8536785
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methoxyphenoxy)butanoate
CID 84601948
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981488
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 29396460
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7399814) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)c(C)s1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is DUBVUDNODGNETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-10-15(13(2)26-12)16(22)8-9-18(23)24-11-17-20-21-19(25-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 370.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7399814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).