methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate

C20H18ClNO6S — CID 57102952

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1S(=O)(=O)CCC2=O
InChIInChI=1S/C20H18ClNO6S/c1-28-20(25)16(11-12-5-7-13(21)8-6-12)22-19(24)15-4-2-3-14-17(23)9-10-29(26,27)18(14)15/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyLVDRDLDTDQPVNS-INIZCTEOSA-N
MW435.89 g/mol
LogP2.21
Rot. Bonds5

About methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate

methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate (PubChem CID 57102952) has the molecular formula C20H18ClNO6S and a molecular weight of 435.89 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
PubChem CID57102952
Molecular FormulaC20H18ClNO6S
Molecular Weight435.89 g/mol
Exact Mass435.05
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1S(=O)(=O)CCC2=O
InChIInChI=1S/C20H18ClNO6S/c1-28-20(25)16(11-12-5-7-13(21)8-6-12)22-19(24)15-4-2-3-14-17(23)9-10-29(26,27)18(14)15/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyLVDRDLDTDQPVNS-INIZCTEOSA-N
XLogP2.21
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate (CID 57102952) is methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1S(=O)(=O)CCC2=O.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The InChIKey is LVDRDLDTDQPVNS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClNO6S/c1-28-20(25)16(11-12-5-7-13(21)8-6-12)22-19(24)15-4-2-3-14-17(23)9-10-29(26,27)18(14)15/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate has a molecular weight of 435.89 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate is sourced from PubChem (CID 57102952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).