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

C16H12ClN3O3S — CID 1247851

IUPAC2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCC2
InChIInChI=1S/C16H12ClN3O3S/c17-13-7-9(20(22)23)5-6-11(13)15(21)19-16-12(8-18)10-3-1-2-4-14(10)24-16/h5-7H,1-4H2,(H,19,21)
InChIKeyOZSFHFDAGGAYSQ-UHFFFAOYSA-N
MW361.81 g/mol
LogP4.31
Rot. Bonds3

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

2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide (PubChem CID 1247851) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
PubChem CID1247851
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCC2
InChIInChI=1S/C16H12ClN3O3S/c17-13-7-9(20(22)23)5-6-11(13)15(21)19-16-12(8-18)10-3-1-2-4-14(10)24-16/h5-7H,1-4H2,(H,19,21)
InChIKeyOZSFHFDAGGAYSQ-UHFFFAOYSA-N
XLogP4.31
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 54.31
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 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide (CID 1247851) is 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide is N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCC2.
What is the InChIKey of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
The InChIKey is OZSFHFDAGGAYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-13-7-9(20(22)23)5-6-11(13)15(21)19-16-12(8-18)10-3-1-2-4-14(10)24-16/h5-7H,1-4H2,(H,19,21).
What are the key properties of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide?
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide has a molecular weight of 361.81 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 1247851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).