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

C20H18ClNO4S — CID 70282062

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C20H18ClNO4S/c1-26-20(25)16(11-12-5-7-13(21)8-6-12)22-19(24)15-4-2-3-14-17(23)9-10-27-18(14)15/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyXVLIGRSUBMMOBD-INIZCTEOSA-N
MW403.89 g/mol
LogP3.53
Rot. Bonds5

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

methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate (PubChem CID 70282062) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
PubChem CID70282062
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C20H18ClNO4S/c1-26-20(25)16(11-12-5-7-13(21)8-6-12)22-19(24)15-4-2-3-14-17(23)9-10-27-18(14)15/h2-8,16H,9-11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyXVLIGRSUBMMOBD-INIZCTEOSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
CID 134944774
N-[2-(4-Chlorophenyl)ethyl]-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide
CID 22520960
N-(4-chlorobenzyl)-4-oxothiochromane-8-carboxamide
CID 22520968
Ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
CID 22520973
N-({1-[(4-Chlorophenyl)methyl]piperidin-4-YL}methyl)-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide
CID 22581154
methyl (2S)-3-(4-chlorophenyl)-2-[(1,1,4-trioxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
CID 57102952
methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
CID 70278658
methyl (2S)-2-[(4-amino-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 70282289
methyl 2-[(4-amino-1,1-dioxo-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 70283725
methyl (2S)-2-[(4-amino-1,1-dioxo-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 70283726
methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 70283727
methyl 2-[(4-amino-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 70284515

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate (CID 70282062) is methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1SCCC2=O.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The InChIKey is XVLIGRSUBMMOBD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-26-20(25)16(11-12-5-7-13(21)8-6-12)22-19(24)15-4-2-3-14-17(23)9-10-27-18(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-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate has a molecular weight of 403.89 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate is sourced from PubChem (CID 70282062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).