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

C16H19N3O5S — CID 7853627

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)[C@H]1CCS(=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)/t11-/m0/s1
InChIKeyNEQFWZCAWFWQDT-NSHDSACASA-N
MW365.41 g/mol
LogP0.76
Rot. Bonds5

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 7853627) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID7853627
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)[C@H]1CCS(=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)/t11-/m0/s1
InChIKeyNEQFWZCAWFWQDT-NSHDSACASA-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-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169398
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 6601105
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 7853627) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is CCN(C(=O)COC(=O)c1n[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is NEQFWZCAWFWQDT-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[[(3S)-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-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7853627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).