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

C18H12N4O4S — CID 16854540

IUPACN-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1
InChIInChI=1S/C18H12N4O4S/c1-10-2-4-11(5-3-10)17-20-21-18(26-17)19-16(23)15-9-12-8-13(22(24)25)6-7-14(12)27-15/h2-9H,1H3,(H,19,21,23)
InChIKeyAFXAAWABQJBXEA-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.42
Rot. Bonds4

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

N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 16854540) has the molecular formula C18H12N4O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID16854540
Molecular FormulaC18H12N4O4S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC NameN-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1
InChIInChI=1S/C18H12N4O4S/c1-10-2-4-11(5-3-10)17-20-21-18(26-17)19-16(23)15-9-12-8-13(22(24)25)6-7-14(12)27-15/h2-9H,1H3,(H,19,21,23)
InChIKeyAFXAAWABQJBXEA-UHFFFAOYSA-N
XLogP4.42
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.42
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-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43976707
5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 16821663
3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 45018417
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
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-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 7244049
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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (CID 16854540) is N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is AFXAAWABQJBXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S/c1-10-2-4-11(5-3-10)17-20-21-18(26-17)19-16(23)15-9-12-8-13(22(24)25)6-7-14(12)27-15/h2-9H,1H3,(H,19,21,23).
What are the key properties of N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 380.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16854540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).