N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide

C19H14N4O4S — CID 43976707

IUPACN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1
InChIInChI=1S/C19H14N4O4S/c1-10-5-11(2)7-13(6-10)18-21-22-19(27-18)20-17(24)16-9-12-8-14(23(25)26)3-4-15(12)28-16/h3-9H,1-2H3,(H,20,22,24)
InChIKeyMEPNAZZFOIIZBE-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.73
Rot. Bonds4

About N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 43976707) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID43976707
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC NameN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1
InChIInChI=1S/C19H14N4O4S/c1-10-5-11(2)7-13(6-10)18-21-22-19(27-18)20-17(24)16-9-12-8-14(23(25)26)3-4-15(12)28-16/h3-9H,1-2H3,(H,20,22,24)
InChIKeyMEPNAZZFOIIZBE-UHFFFAOYSA-N
XLogP4.73
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 16854540
5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 16821663
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43974021
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 43976618
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 45018417
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 5193061
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4175471

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (CID 43976707) is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc(C)cc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1.
What is the InChIKey of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is MEPNAZZFOIIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-10-5-11(2)7-13(6-10)18-21-22-19(27-18)20-17(24)16-9-12-8-14(23(25)26)3-4-15(12)28-16/h3-9H,1-2H3,(H,20,22,24).
What are the key properties of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43976707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).