ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate

C15H20N2O6S2 — CID 51359613

IUPACethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)OC[C@@H]2CSCCS(=O)(=O)N2)cc1
InChIInChI=1S/C15H20N2O6S2/c1-2-22-14(18)11-3-5-12(6-4-11)16-15(19)23-9-13-10-24-7-8-25(20,21)17-13/h3-6,13,17H,2,7-10H2,1H3,(H,16,19)/t13-/m1/s1
InChIKeyHSVBKOKZONKWGZ-CYBMUJFWSA-N
MW388.47 g/mol
LogP1.45
Rot. Bonds5

About ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate

ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate (PubChem CID 51359613) has the molecular formula C15H20N2O6S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate
PubChem CID51359613
Molecular FormulaC15H20N2O6S2
Molecular Weight388.47 g/mol
Exact Mass388.08
IUPAC Nameethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)OC[C@@H]2CSCCS(=O)(=O)N2)cc1
InChIInChI=1S/C15H20N2O6S2/c1-2-22-14(18)11-3-5-12(6-4-11)16-15(19)23-9-13-10-24-7-8-25(20,21)17-13/h3-6,13,17H,2,7-10H2,1H3,(H,16,19)/t13-/m1/s1
InChIKeyHSVBKOKZONKWGZ-CYBMUJFWSA-N
XLogP1.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
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CID 43511385
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
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ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
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ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
CID 5025785
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate (CID 51359613) is ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate is CCOC(=O)c1ccc(NC(=O)OC[C@@H]2CSCCS(=O)(=O)N2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate?
The InChIKey is HSVBKOKZONKWGZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O6S2/c1-2-22-14(18)11-3-5-12(6-4-11)16-15(19)23-9-13-10-24-7-8-25(20,21)17-13/h3-6,13,17H,2,7-10H2,1H3,(H,16,19)/t13-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate?
ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate has a molecular weight of 388.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate is sourced from PubChem (CID 51359613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).