[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C16H21N5O5S2 — CID 46428199

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1sccc1-n1cnnn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N5O5S2/c1-11(2)7-20(12-4-6-28(24,25)9-12)14(22)8-26-16(23)15-13(3-5-27-15)21-10-17-18-19-21/h3,5,10-12H,4,6-9H2,1-2H3
InChIKeyBYESVOWRCMFYQN-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.55
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 46428199) has the molecular formula C16H21N5O5S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID46428199
Molecular FormulaC16H21N5O5S2
Molecular Weight427.51 g/mol
Exact Mass427.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1sccc1-n1cnnn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N5O5S2/c1-11(2)7-20(12-4-6-28(24,25)9-12)14(22)8-26-16(23)15-13(3-5-27-15)21-10-17-18-19-21/h3,5,10-12H,4,6-9H2,1-2H3
InChIKeyBYESVOWRCMFYQN-UHFFFAOYSA-N
XLogP0.55
TPSA124.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 40820753
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 17411279
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 41049758
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 46428199) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1sccc1-n1cnnn1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is BYESVOWRCMFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S2/c1-11(2)7-20(12-4-6-28(24,25)9-12)14(22)8-26-16(23)15-13(3-5-27-15)21-10-17-18-19-21/h3,5,10-12H,4,6-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46428199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).