methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H17BrN4O5S — CID 5188222

IUPACmethyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIInChI=1S/C16H17BrN4O5S/c1-8-3-4-9-11(5-8)27-15(13(9)16(23)26-2)18-12(22)7-20-6-10(17)14(19-20)21(24)25/h6,8H,3-5,7H2,1-2H3,(H,18,22)
InChIKeyDTJQGUOTHJOFAO-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5188222) has the molecular formula C16H17BrN4O5S and a molecular weight of 457.31 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5188222
Molecular FormulaC16H17BrN4O5S
Molecular Weight457.31 g/mol
Exact Mass456.01
IUPAC Namemethyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIInChI=1S/C16H17BrN4O5S/c1-8-3-4-9-11(5-8)27-15(13(9)16(23)26-2)18-12(22)7-20-6-10(17)14(19-20)21(24)25/h6,8H,3-5,7H2,1-2H3,(H,18,22)
InChIKeyDTJQGUOTHJOFAO-UHFFFAOYSA-N
XLogP3.17
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.17
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 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123013
methyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111124
methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 52530398
methyl (6R)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95255208
ethyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111120
methyl (6S)-6-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183629
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7917649
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl 6-methyl-2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617853
ethyl 6-methyl-2-[[2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84572533
ethyl (6R)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7467792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5188222) is methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DTJQGUOTHJOFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O5S/c1-8-3-4-9-11(5-8)27-15(13(9)16(23)26-2)18-12(22)7-20-6-10(17)14(19-20)21(24)25/h6,8H,3-5,7H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5188222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).