methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate

C15H15NO3S2 — CID 4256520

IUPACmethyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2cccs2)cc1
InChIInChI=1S/C15H15NO3S2/c1-19-15(18)11-4-6-12(7-5-11)16-14(17)10-20-9-13-3-2-8-21-13/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyWAODTBAHTRYVQB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate

methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 4256520) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID4256520
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Namemethyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2cccs2)cc1
InChIInChI=1S/C15H15NO3S2/c1-19-15(18)11-4-6-12(7-5-11)16-14(17)10-20-9-13-3-2-8-21-13/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyWAODTBAHTRYVQB-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
CID 8506477
methyl 4-[[2-[(2-thiophen-2-ylacetyl)amino]acetyl]amino]benzoate
CID 112999942
N-(3-bromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 4612401
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzamide
CID 25431782
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 5105273
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
N-(2,3-dihydro-1H-inden-5-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8570201
methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate
CID 38636250
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2552749
5-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate (CID 4256520) is methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCc2cccs2)cc1.
What is the InChIKey of methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is WAODTBAHTRYVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-19-15(18)11-4-6-12(7-5-11)16-14(17)10-20-9-13-3-2-8-21-13/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 321.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 4256520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).