methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate

C15H15Cl2NO4S3 — CID 3678182

IUPACmethyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H15Cl2NO4S3/c1-22-15(19)11(9-23-8-10-5-3-2-4-6-10)18-25(20,21)12-7-13(16)24-14(12)17/h2-7,11,18H,8-9H2,1H3
InChIKeyQFMLCOBAPILGPA-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.81
Rot. Bonds8

About methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate

methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate (PubChem CID 3678182) has the molecular formula C15H15Cl2NO4S3 and a molecular weight of 440.40 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
PubChem CID3678182
Molecular FormulaC15H15Cl2NO4S3
Molecular Weight440.40 g/mol
Exact Mass438.95
IUPAC Namemethyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H15Cl2NO4S3/c1-22-15(19)11(9-23-8-10-5-3-2-4-6-10)18-25(20,21)12-7-13(16)24-14(12)17/h2-7,11,18H,8-9H2,1H3
InChIKeyQFMLCOBAPILGPA-UHFFFAOYSA-N
XLogP3.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
(2R)-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751470
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
(2S,3S)-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 61137324
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2-phenylethanethioamide
CID 61124491
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
2,5-dichloro-N-(3-oxopentan-2-yl)thiophene-3-sulfonamide
CID 64993790
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate (CID 3678182) is methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate is COC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate?
The InChIKey is QFMLCOBAPILGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4S3/c1-22-15(19)11(9-23-8-10-5-3-2-4-6-10)18-25(20,21)12-7-13(16)24-14(12)17/h2-7,11,18H,8-9H2,1H3.
What are the key properties of methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate?
methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate has a molecular weight of 440.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate is sourced from PubChem (CID 3678182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).