methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate

C20H22ClN3O6S2 — CID 67155499

IUPACmethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C
InChIInChI=1S/C20H22ClN3O6S2/c1-12-14(24-10-4-7-18(24)25)5-3-6-16(12)32(28,29)23-13(20(27)30-2)11-22-19(26)15-8-9-17(21)31-15/h3,5-6,8-9,13,23H,4,7,10-11H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyJLNIRPLGKIIBBC-ZDUSSCGKSA-N
MW500.00 g/mol
LogP2.09
Rot. Bonds8

About methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate

methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate (PubChem CID 67155499) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
PubChem CID67155499
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Namemethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C
InChIInChI=1S/C20H22ClN3O6S2/c1-12-14(24-10-4-7-18(24)25)5-3-6-16(12)32(28,29)23-13(20(27)30-2)11-22-19(26)15-8-9-17(21)31-15/h3,5-6,8-9,13,23H,4,7,10-11H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyJLNIRPLGKIIBBC-ZDUSSCGKSA-N
XLogP2.09
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate (CID 67155499) is methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate is COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C.
What is the InChIKey of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
The InChIKey is JLNIRPLGKIIBBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c1-12-14(24-10-4-7-18(24)25)5-3-6-16(12)32(28,29)23-13(20(27)30-2)11-22-19(26)15-8-9-17(21)31-15/h3,5-6,8-9,13,23H,4,7,10-11H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate has a molecular weight of 500.00 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67155499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).