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

C20H14ClNO6S — CID 70278658

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1SC(=O)C(=O)C2=O
InChIInChI=1S/C20H14ClNO6S/c1-28-19(26)14(9-10-5-7-11(21)8-6-10)22-18(25)13-4-2-3-12-15(23)16(24)20(27)29-17(12)13/h2-8,14H,9H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyCXNIUYJSUFUWIA-AWEZNQCLSA-N
MW431.85 g/mol
LogP2.24
Rot. Bonds5

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

methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate (PubChem CID 70278658) has the molecular formula C20H14ClNO6S and a molecular weight of 431.85 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
PubChem CID70278658
Molecular FormulaC20H14ClNO6S
Molecular Weight431.85 g/mol
Exact Mass431.02
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1SC(=O)C(=O)C2=O
InChIInChI=1S/C20H14ClNO6S/c1-28-19(26)14(9-10-5-7-11(21)8-6-10)22-18(25)13-4-2-3-12-15(23)16(24)20(27)29-17(12)13/h2-8,14H,9H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyCXNIUYJSUFUWIA-AWEZNQCLSA-N
XLogP2.24
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
CID 531419
methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate
CID 56991986
methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate
CID 102415408

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate (CID 70278658) is methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1SC(=O)C(=O)C2=O.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate?
The InChIKey is CXNIUYJSUFUWIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14ClNO6S/c1-28-19(26)14(9-10-5-7-11(21)8-6-10)22-18(25)13-4-2-3-12-15(23)16(24)20(27)29-17(12)13/h2-8,14H,9H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate?
methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate has a molecular weight of 431.85 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate is sourced from PubChem (CID 70278658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).