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

C15H17N3O5S — CID 7956385

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESC[C@]1(NC(=O)COC(=O)c2n[nH]c3ccccc23)CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O5S/c1-15(6-7-24(21,22)9-15)16-12(19)8-23-14(20)13-10-4-2-3-5-11(10)17-18-13/h2-5H,6-9H2,1H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyOFRQWKDGLWNDGN-HNNXBMFYSA-N
MW351.38 g/mol
LogP0.41
Rot. Bonds4

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

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 7956385) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID7956385
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESC[C@]1(NC(=O)COC(=O)c2n[nH]c3ccccc23)CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O5S/c1-15(6-7-24(21,22)9-15)16-12(19)8-23-14(20)13-10-4-2-3-5-11(10)17-18-13/h2-5H,6-9H2,1H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyOFRQWKDGLWNDGN-HNNXBMFYSA-N
XLogP0.41
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate with MolForge

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Related Compounds

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525518
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674972
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
CID 25234348
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 7956385) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is C[C@]1(NC(=O)COC(=O)c2n[nH]c3ccccc23)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is OFRQWKDGLWNDGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-15(6-7-24(21,22)9-15)16-12(19)8-23-14(20)13-10-4-2-3-5-11(10)17-18-13/h2-5H,6-9H2,1H3,(H,16,19)(H,17,18)/t15-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7956385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).