methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

C15H11ClN4O5S — CID 19521694

IUPACmethyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)ccc2c1Cl
InChIInChI=1S/C15H11ClN4O5S/c1-25-15(22)14-13(16)9-3-2-8(6-10(9)26-14)17-12(21)7-19-5-4-11(18-19)20(23)24/h2-6H,7H2,1H3,(H,17,21)
InChIKeyNXIHKTVYZQWPNI-UHFFFAOYSA-N
MW394.80 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19521694) has the molecular formula C15H11ClN4O5S and a molecular weight of 394.80 g/mol. Its IUPAC name is methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19521694
Molecular FormulaC15H11ClN4O5S
Molecular Weight394.80 g/mol
Exact Mass394.01
IUPAC Namemethyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)ccc2c1Cl
InChIInChI=1S/C15H11ClN4O5S/c1-25-15(22)14-13(16)9-3-2-8(6-10(9)26-14)17-12(21)7-19-5-4-11(18-19)20(23)24/h2-6H,7H2,1H3,(H,17,21)
InChIKeyNXIHKTVYZQWPNI-UHFFFAOYSA-N
XLogP3.08
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 3-chloro-6-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19525326
ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 55851736
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 6-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19520149
methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19272954
N-(4-iodophenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 557433
methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19527210
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
methyl 1-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19341551
methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 19440279

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 19521694) is methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is NXIHKTVYZQWPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O5S/c1-25-15(22)14-13(16)9-3-2-8(6-10(9)26-14)17-12(21)7-19-5-4-11(18-19)20(23)24/h2-6H,7H2,1H3,(H,17,21).
What are the key properties of methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 394.80 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19521694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).