ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

C16H17N3O5S — CID 2336992

IUPACethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C16H17N3O5S/c1-2-24-16(21)18-7-5-17(6-8-18)15(20)14-10-11-9-12(19(22)23)3-4-13(11)25-14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBZYYNSOYBBNVCY-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.72
Rot. Bonds3

About ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 2336992) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID2336992
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Nameethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C16H17N3O5S/c1-2-24-16(21)18-7-5-17(6-8-18)15(20)14-10-11-9-12(19(22)23)3-4-13(11)25-14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBZYYNSOYBBNVCY-UHFFFAOYSA-N
XLogP2.72
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41115969
N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 26810801
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486
diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4570879
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
CID 131866422
CID 131866422

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 2336992) is ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1.
What is the InChIKey of ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is BZYYNSOYBBNVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-2-24-16(21)18-7-5-17(6-8-18)15(20)14-10-11-9-12(19(22)23)3-4-13(11)25-14/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 2336992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).