3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate

C13H10N2O4S — CID 46574604

IUPAC3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESN#CCCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H10N2O4S/c14-5-1-2-6-19-13(16)12-8-9-7-10(15(17)18)3-4-11(9)20-12/h3-4,7-8H,1-2,6H2
InChIKeyIIWARVAHYVXTNV-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.27
Rot. Bonds5

About 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate

3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46574604) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46574604
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESN#CCCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H10N2O4S/c14-5-1-2-6-19-13(16)12-8-9-7-10(15(17)18)3-4-11(9)20-12/h3-4,7-8H,1-2,6H2
InChIKeyIIWARVAHYVXTNV-UHFFFAOYSA-N
XLogP3.27
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate (CID 46574604) is 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate is N#CCCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is IIWARVAHYVXTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c14-5-1-2-6-19-13(16)12-8-9-7-10(15(17)18)3-4-11(9)20-12/h3-4,7-8H,1-2,6H2.
What are the key properties of 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate?
3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 290.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46574604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).