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

C21H28N4O5S — CID 19568246

IUPACbutan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)sc2c1CCCC2
InChIInChI=1S/C21H28N4O5S/c1-5-14(4)30-21(27)18-15-8-6-7-9-16(15)31-20(18)22-19(26)12(2)11-24-13(3)10-17(23-24)25(28)29/h10,12,14H,5-9,11H2,1-4H3,(H,22,26)
InChIKeyYSIPRSJTUBIAHA-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.27
Rot. Bonds8

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

butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19568246) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19568246
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Namebutan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)sc2c1CCCC2
InChIInChI=1S/C21H28N4O5S/c1-5-14(4)30-21(27)18-15-8-6-7-9-16(15)31-20(18)22-19(26)12(2)11-24-13(3)10-17(23-24)25(28)29/h10,12,14H,5-9,11H2,1-4H3,(H,22,26)
InChIKeyYSIPRSJTUBIAHA-UHFFFAOYSA-N
XLogP4.27
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.27
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

butan-2-yl 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562176
butan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562479
ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
propan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562434
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568219
butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 993237

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19568246) is butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YSIPRSJTUBIAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-5-14(4)30-21(27)18-15-8-6-7-9-16(15)31-20(18)22-19(26)12(2)11-24-13(3)10-17(23-24)25(28)29/h10,12,14H,5-9,11H2,1-4H3,(H,22,26).
What are the key properties of butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19568246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).