N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide

C14H13Br2NO2S2 — CID 5105273

IUPACN-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
SMILESCOc1cc(Br)c(NC(=O)CSCc2cccs2)c(Br)c1
InChIInChI=1S/C14H13Br2NO2S2/c1-19-9-5-11(15)14(12(16)6-9)17-13(18)8-20-7-10-3-2-4-21-10/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyVLVXEEMKVRSLSB-UHFFFAOYSA-N
MW451.21 g/mol
LogP5.15
Rot. Bonds6

About N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide

N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide (PubChem CID 5105273) has the molecular formula C14H13Br2NO2S2 and a molecular weight of 451.21 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
PubChem CID5105273
Molecular FormulaC14H13Br2NO2S2
Molecular Weight451.21 g/mol
Exact Mass448.88
IUPAC NameN-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
SMILESCOc1cc(Br)c(NC(=O)CSCc2cccs2)c(Br)c1
InChIInChI=1S/C14H13Br2NO2S2/c1-19-9-5-11(15)14(12(16)6-9)17-13(18)8-20-7-10-3-2-4-21-10/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyVLVXEEMKVRSLSB-UHFFFAOYSA-N
XLogP5.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 4612401
2-(thiophen-2-ylmethylsulfanyl)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 47026318
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
CID 107820283
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
N-(4-fluoro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8639932
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzamide
CID 25431782
N-(3-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8574853
N-(4-methyl-1H-pyrazol-5-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 112691386
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide (CID 5105273) is N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide is COc1cc(Br)c(NC(=O)CSCc2cccs2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The InChIKey is VLVXEEMKVRSLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S2/c1-19-9-5-11(15)14(12(16)6-9)17-13(18)8-20-7-10-3-2-4-21-10/h2-6H,7-8H2,1H3,(H,17,18).
What are the key properties of N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide?
N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide has a molecular weight of 451.21 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 5105273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).