5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide

C16H16N4O3S2 — CID 30847514

IUPAC5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCCCCc1nnc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)s1
InChIInChI=1S/C16H16N4O3S2/c1-2-3-4-5-14-18-19-16(25-14)17-15(21)13-9-10-8-11(20(22)23)6-7-12(10)24-13/h6-9H,2-5H2,1H3,(H,17,19,21)
InChIKeyXFFWEHWTRABDPG-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.65
Rot. Bonds7

About 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide

5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 30847514) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID30847514
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCCCCc1nnc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)s1
InChIInChI=1S/C16H16N4O3S2/c1-2-3-4-5-14-18-19-16(25-14)17-15(21)13-9-10-8-11(20(22)23)6-7-12(10)24-13/h6-9H,2-5H2,1H3,(H,17,19,21)
InChIKeyXFFWEHWTRABDPG-UHFFFAOYSA-N
XLogP4.65
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
5-acetyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 18089744
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 30584271
5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4113948
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 166191053
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 30847514) is 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide is CCCCCc1nnc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)s1.
What is the InChIKey of 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is XFFWEHWTRABDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-2-3-4-5-14-18-19-16(25-14)17-15(21)13-9-10-8-11(20(22)23)6-7-12(10)24-13/h6-9H,2-5H2,1H3,(H,17,19,21).
What are the key properties of 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30847514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).