[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C18H17N3O5S — CID 39603974

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)c2sc3ccccc3c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5S/c1-10-13-6-4-5-7-15(13)27-18(10)14(22)9-26-16(23)8-20-12(3)17(21(24)25)11(2)19-20/h4-7H,8-9H2,1-3H3
InChIKeyPFEHXNQPVMZHLJ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.36
Rot. Bonds6

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 39603974) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID39603974
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)c2sc3ccccc3c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5S/c1-10-13-6-4-5-7-15(13)27-18(10)14(22)9-26-16(23)8-20-12(3)17(21(24)25)11(2)19-20/h4-7H,8-9H2,1-3H3
InChIKeyPFEHXNQPVMZHLJ-UHFFFAOYSA-N
XLogP3.36
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 39603974) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)c2sc3ccccc3c2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is PFEHXNQPVMZHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10-13-6-4-5-7-15(13)27-18(10)14(22)9-26-16(23)8-20-12(3)17(21(24)25)11(2)19-20/h4-7H,8-9H2,1-3H3.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 387.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 39603974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).