methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate

C21H24ClN3O7S2 — CID 67155528

IUPACmethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C21H24ClN3O7S2/c1-3-13-15(25-9-10-32-12-19(25)26)5-4-6-17(13)34(29,30)24-14(21(28)31-2)11-23-20(27)16-7-8-18(22)33-16/h4-8,14,24H,3,9-12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyJFQKMNXITQGAIE-AWEZNQCLSA-N
MW530.02 g/mol
LogP1.58
Rot. Bonds9

About methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate

methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate (PubChem CID 67155528) has the molecular formula C21H24ClN3O7S2 and a molecular weight of 530.02 g/mol. Its IUPAC name is methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate
PubChem CID67155528
Molecular FormulaC21H24ClN3O7S2
Molecular Weight530.02 g/mol
Exact Mass529.07
IUPAC Namemethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C21H24ClN3O7S2/c1-3-13-15(25-9-10-32-12-19(25)26)5-4-6-17(13)34(29,30)24-14(21(28)31-2)11-23-20(27)16-7-8-18(22)33-16/h4-8,14,24H,3,9-12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyJFQKMNXITQGAIE-AWEZNQCLSA-N
XLogP1.58
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.02
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate (CID 67155528) is methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate?
The InChIKey is JFQKMNXITQGAIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O7S2/c1-3-13-15(25-9-10-32-12-19(25)26)5-4-6-17(13)34(29,30)24-14(21(28)31-2)11-23-20(27)16-7-8-18(22)33-16/h4-8,14,24H,3,9-12H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate?
methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate has a molecular weight of 530.02 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67155528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).