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

C19H14N4O4S2 — CID 43974021

IUPACN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1
InChIInChI=1S/C19H14N4O4S2/c1-28-14-5-2-11(3-6-14)8-17-21-22-19(27-17)20-18(24)16-10-12-9-13(23(25)26)4-7-15(12)29-16/h2-7,9-10H,8H2,1H3,(H,20,22,24)
InChIKeyNRSQEPFTIJBLNO-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.76
Rot. Bonds6

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

N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 43974021) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID43974021
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1
InChIInChI=1S/C19H14N4O4S2/c1-28-14-5-2-11(3-6-14)8-17-21-22-19(27-17)20-18(24)16-10-12-9-13(23(25)26)4-7-15(12)29-16/h2-7,9-10H,8H2,1H3,(H,20,22,24)
InChIKeyNRSQEPFTIJBLNO-UHFFFAOYSA-N
XLogP4.76
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 16854540
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43976707
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 43973168
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 16917522
5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 16821663
7-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43973948
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
2,6-difluoro-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974057
3-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43974075
2-(4-methylphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974150
7-ethoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43974153
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7615198

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (CID 43974021) is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is CSc1ccc(Cc2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1.
What is the InChIKey of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is NRSQEPFTIJBLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-28-14-5-2-11(3-6-14)8-17-21-22-19(27-17)20-18(24)16-10-12-9-13(23(25)26)4-7-15(12)29-16/h2-7,9-10H,8H2,1H3,(H,20,22,24).
What are the key properties of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43974021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).