methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate

C15H18N2O5S — CID 95122573

IUPACmethyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C15H18N2O5S/c1-22-15(19)11-2-4-12(5-3-11)17-14(18)6-8-16-13-7-9-23(20,21)10-13/h2-5,7,9,13,16H,6,8,10H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyHWUREIWSGYIORX-CYBMUJFWSA-N
MW338.39 g/mol
LogP0.70
Rot. Bonds6

About methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate

methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate (PubChem CID 95122573) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate
PubChem CID95122573
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C15H18N2O5S/c1-22-15(19)11-2-4-12(5-3-11)17-14(18)6-8-16-13-7-9-23(20,21)10-13/h2-5,7,9,13,16H,6,8,10H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyHWUREIWSGYIORX-CYBMUJFWSA-N
XLogP0.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-(4-methylphenyl)acetamide
CID 60693984
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)urea
CID 43827955
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1382298
methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
CID 109037051

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate (CID 95122573) is methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate?
The InChIKey is HWUREIWSGYIORX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-22-15(19)11-2-4-12(5-3-11)17-14(18)6-8-16-13-7-9-23(20,21)10-13/h2-5,7,9,13,16H,6,8,10H2,1H3,(H,17,18)/t13-/m1/s1.
What are the key properties of methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate?
methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate has a molecular weight of 338.39 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate is sourced from PubChem (CID 95122573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).