[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H13N3O5S — CID 4796763

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2c(s1)CCC2
InChIInChI=1S/C17H13N3O5S/c21-17(14-8-11-2-1-3-13(11)26-14)24-9-15-18-19-16(25-15)10-4-6-12(7-5-10)20(22)23/h4-8H,1-3,9H2
InChIKeyXUDSYSORNFUARN-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.55
Rot. Bonds5

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4796763) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4796763
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2c(s1)CCC2
InChIInChI=1S/C17H13N3O5S/c21-17(14-8-11-2-1-3-13(11)26-14)24-9-15-18-19-16(25-15)10-4-6-12(7-5-10)20(22)23/h4-8H,1-3,9H2
InChIKeyXUDSYSORNFUARN-UHFFFAOYSA-N
XLogP3.55
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623587
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643982
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499325
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55309780

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4796763) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2c(s1)CCC2.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is XUDSYSORNFUARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c21-17(14-8-11-2-1-3-13(11)26-14)24-9-15-18-19-16(25-15)10-4-6-12(7-5-10)20(22)23/h4-8H,1-3,9H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4796763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).