methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate

C19H20ClNO4S2 — CID 20553246

IUPACmethyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)c1cccs1)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C19H20ClNO4S2/c1-11-7-8-14(20)12(2)17(11)21(13(3)18(23)25-4)16(22)10-27-19(24)15-6-5-9-26-15/h5-9,13H,10H2,1-4H3
InChIKeyFAXJGGZCYKGVAX-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.49
Rot. Bonds6

About methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate

methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate (PubChem CID 20553246) has the molecular formula C19H20ClNO4S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate
PubChem CID20553246
Molecular FormulaC19H20ClNO4S2
Molecular Weight425.96 g/mol
Exact Mass425.05
IUPAC Namemethyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)c1cccs1)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C19H20ClNO4S2/c1-11-7-8-14(20)12(2)17(11)21(13(3)18(23)25-4)16(22)10-27-19(24)15-6-5-9-26-15/h5-9,13H,10H2,1-4H3
InChIKeyFAXJGGZCYKGVAX-UHFFFAOYSA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate
CID 20553162
methyl 2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
CID 20553132
methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
CID 88751690
(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid
CID 88787239
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
CID 54009980
methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
CID 20553071
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate
CID 155511045
methyl (2S)-2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 57493569
methyl 2-(2,6-dichloro-N-(2-fluoroacetyl)anilino)propanoate
CID 21427650
methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
CID 70528581

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate?
The IUPAC name of methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate (CID 20553246) is methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate.
What is the SMILES notation for methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate?
The canonical SMILES for methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate is COC(=O)C(C)N(C(=O)CSC(=O)c1cccs1)c1c(C)ccc(Cl)c1C.
What is the InChIKey of methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate?
The InChIKey is FAXJGGZCYKGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S2/c1-11-7-8-14(20)12(2)17(11)21(13(3)18(23)25-4)16(22)10-27-19(24)15-6-5-9-26-15/h5-9,13H,10H2,1-4H3.
What are the key properties of methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate?
methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate has a molecular weight of 425.96 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoate is sourced from PubChem (CID 20553246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).