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

C18H22N4O5S — CID 19263907

IUPACbutan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C18H22N4O5S/c1-4-10(2)27-18(24)14-11-7-5-6-8-13(11)28-17(14)19-16(23)15-12(22(25)26)9-21(3)20-15/h9-10H,4-8H2,1-3H3,(H,19,23)
InChIKeyCGUGLBMANCSVEN-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.48
Rot. Bonds6

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

butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19263907) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19263907
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namebutan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C18H22N4O5S/c1-4-10(2)27-18(24)14-11-7-5-6-8-13(11)28-17(14)19-16(23)15-12(22(25)26)9-21(3)20-15/h9-10H,4-8H2,1-3H3,(H,19,23)
InChIKeyCGUGLBMANCSVEN-UHFFFAOYSA-N
XLogP3.48
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.48
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'}

Analyze butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 999051
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
butan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562479
1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
CID 154800440
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
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
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-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
[(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
2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19263907) is butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CGUGLBMANCSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-4-10(2)27-18(24)14-11-7-5-6-8-13(11)28-17(14)19-16(23)15-12(22(25)26)9-21(3)20-15/h9-10H,4-8H2,1-3H3,(H,19,23).
What are the key properties of butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19263907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).