dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate

C18H19NO6S — CID 27362446

IUPACdimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O[C@@H](C)C(=O)NCc2cccs2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO6S/c1-11(16(20)19-10-15-5-4-6-26-15)25-14-8-12(17(21)23-2)7-13(9-14)18(22)24-3/h4-9,11H,10H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyCWHIXSHLLQZWFJ-NSHDSACASA-N
MW377.42 g/mol
LogP2.40
Rot. Bonds7

About dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate (PubChem CID 27362446) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate
PubChem CID27362446
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namedimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O[C@@H](C)C(=O)NCc2cccs2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO6S/c1-11(16(20)19-10-15-5-4-6-26-15)25-14-8-12(17(21)23-2)7-13(9-14)18(22)24-3/h4-9,11H,10H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyCWHIXSHLLQZWFJ-NSHDSACASA-N
XLogP2.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 42994656
2-[3-(hydroxymethyl)phenoxy]-N-(thiophen-2-ylmethyl)propanamide
CID 109388777
(2S)-2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 898910
3-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 17142466
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309989
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985463
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
3-methyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)pentanamide
CID 174883197

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate (CID 27362446) is dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(O[C@@H](C)C(=O)NCc2cccs2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate?
The InChIKey is CWHIXSHLLQZWFJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO6S/c1-11(16(20)19-10-15-5-4-6-26-15)25-14-8-12(17(21)23-2)7-13(9-14)18(22)24-3/h4-9,11H,10H2,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 27362446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).