ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate

C12H9ClN2O5S — CID 19800072

IUPACethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1c([N+](=O)[O-])sc2cc(Cl)ccc12
InChIInChI=1S/C12H9ClN2O5S/c1-2-20-12(17)10(16)14-9-7-4-3-6(13)5-8(7)21-11(9)15(18)19/h3-5H,2H2,1H3,(H,14,16)
InChIKeyLJQVTYZYVISPLK-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate

ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate (PubChem CID 19800072) has the molecular formula C12H9ClN2O5S and a molecular weight of 328.73 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
PubChem CID19800072
Molecular FormulaC12H9ClN2O5S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC Nameethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1c([N+](=O)[O-])sc2cc(Cl)ccc12
InChIInChI=1S/C12H9ClN2O5S/c1-2-20-12(17)10(16)14-9-7-4-3-6(13)5-8(7)21-11(9)15(18)19/h3-5H,2H2,1H3,(H,14,16)
InChIKeyLJQVTYZYVISPLK-UHFFFAOYSA-N
XLogP2.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
CID 139222058
ethyl 2-(4-bromo-2,6-dichloroanilino)-2-oxoacetate
CID 60893377
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
ethyl 2-(2-chloro-4,6-difluoroanilino)-2-oxoacetate
CID 83087259
ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 10453266
ethyl 2-(5-chloro-2-sulfamoylanilino)-2-oxoacetate
CID 54221465
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 3073491
[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23742087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate (CID 19800072) is ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1c([N+](=O)[O-])sc2cc(Cl)ccc12.
What is the InChIKey of ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
The InChIKey is LJQVTYZYVISPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5S/c1-2-20-12(17)10(16)14-9-7-4-3-6(13)5-8(7)21-11(9)15(18)19/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate has a molecular weight of 328.73 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 19800072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).