[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate

C16H19N3O5S — CID 4011795

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O5S/c1-2-19(11-7-8-25(22,23)10-11)14(20)9-24-16(21)15-12-5-3-4-6-13(12)17-18-15/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyNEQFWZCAWFWQDT-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.76
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 4011795) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID4011795
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O5S/c1-2-19(11-7-8-25(22,23)10-11)14(20)9-24-16(21)15-12-5-3-4-6-13(12)17-18-15/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyNEQFWZCAWFWQDT-UHFFFAOYSA-N
XLogP0.76
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-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 [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 4011795) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is CCN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is NEQFWZCAWFWQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-2-19(11-7-8-25(22,23)10-11)14(20)9-24-16(21)15-12-5-3-4-6-13(12)17-18-15/h3-6,11H,2,7-10H2,1H3,(H,17,18).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 4011795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).