N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide

C16H13N3O3S — CID 591466

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C16H13N3O3S/c17-9-13-12-3-1-2-4-14(12)23-16(13)18-15(20)10-5-7-11(8-6-10)19(21)22/h5-8H,1-4H2,(H,18,20)
InChIKeyDBPXHLRHLJGVLN-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.66
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide (PubChem CID 591466) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
PubChem CID591466
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C16H13N3O3S/c17-9-13-12-3-1-2-4-14(12)23-16(13)18-15(20)10-5-7-11(8-6-10)19(21)22/h5-8H,1-4H2,(H,18,20)
InChIKeyDBPXHLRHLJGVLN-UHFFFAOYSA-N
XLogP3.66
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide (CID 591466) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide is N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
The InChIKey is DBPXHLRHLJGVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c17-9-13-12-3-1-2-4-14(12)23-16(13)18-15(20)10-5-7-11(8-6-10)19(21)22/h5-8H,1-4H2,(H,18,20).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide has a molecular weight of 327.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 591466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).