methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate

C16H17ClN2O5S2 — CID 2819715

IUPACmethyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate
SMILESCCCS(=O)(=O)c1csc(C(=O)OC)c1NNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H17ClN2O5S2/c1-3-8-26(22,23)12-9-25-14(16(21)24-2)13(12)18-19-15(20)10-6-4-5-7-11(10)17/h4-7,9,18H,3,8H2,1-2H3,(H,19,20)
InChIKeyYCPQPWYKAGZIFW-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.13
Rot. Bonds7

About methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate

methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate (PubChem CID 2819715) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate
PubChem CID2819715
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC Namemethyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate
SMILESCCCS(=O)(=O)c1csc(C(=O)OC)c1NNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H17ClN2O5S2/c1-3-8-26(22,23)12-9-25-14(16(21)24-2)13(12)18-19-15(20)10-6-4-5-7-11(10)17/h4-7,9,18H,3,8H2,1-2H3,(H,19,20)
InChIKeyYCPQPWYKAGZIFW-UHFFFAOYSA-N
XLogP3.13
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate 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 methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate (CID 2819715) is methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate is CCCS(=O)(=O)c1csc(C(=O)OC)c1NNC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate?
The InChIKey is YCPQPWYKAGZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-3-8-26(22,23)12-9-25-14(16(21)24-2)13(12)18-19-15(20)10-6-4-5-7-11(10)17/h4-7,9,18H,3,8H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate?
methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2819715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).