6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide

C14H18N4O5S — CID 169448129

IUPAC6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide
SMILESCc1ccccc1C1NN(C(N)=O)C2(C)C([N+](=O)[O-])CS(=O)(=O)C12
InChIInChI=1S/C14H18N4O5S/c1-8-5-3-4-6-9(8)11-12-14(2,17(16-11)13(15)19)10(18(20)21)7-24(12,22)23/h3-6,10-12,16H,7H2,1-2H3,(H2,15,19)
InChIKeyRUICNAOSVYQAFN-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.14
Rot. Bonds2

About 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide

6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide (PubChem CID 169448129) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide.

Molecular Properties

Compound Name6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide
PubChem CID169448129
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide
SMILESCc1ccccc1C1NN(C(N)=O)C2(C)C([N+](=O)[O-])CS(=O)(=O)C12
InChIInChI=1S/C14H18N4O5S/c1-8-5-3-4-6-9(8)11-12-14(2,17(16-11)13(15)19)10(18(20)21)7-24(12,22)23/h3-6,10-12,16H,7H2,1-2H3,(H2,15,19)
InChIKeyRUICNAOSVYQAFN-UHFFFAOYSA-N
XLogP0.14
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide?
The IUPAC name of 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide (CID 169448129) is 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide.
What is the SMILES notation for 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide?
The canonical SMILES for 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide is Cc1ccccc1C1NN(C(N)=O)C2(C)C([N+](=O)[O-])CS(=O)(=O)C12.
What is the InChIKey of 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide?
The InChIKey is RUICNAOSVYQAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-8-5-3-4-6-9(8)11-12-14(2,17(16-11)13(15)19)10(18(20)21)7-24(12,22)23/h3-6,10-12,16H,7H2,1-2H3,(H2,15,19).
What are the key properties of 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide?
6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide is sourced from PubChem (CID 169448129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).