dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate

C13H15Br2NO5S — CID 156517019

IUPACdimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1sc(Br)c(Br)c1C)C(=O)OC
InChIInChI=1S/C13H15Br2NO5S/c1-6-9(14)11(15)22-10(6)12(18)16-7(13(19)21-3)4-5-8(17)20-2/h7H,4-5H2,1-3H3,(H,16,18)/t7-/m0/s1
InChIKeyZDZGKASNVGLLTI-ZETCQYMHSA-N
MW457.14 g/mol
LogP2.81
Rot. Bonds6

About dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate

dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate (PubChem CID 156517019) has the molecular formula C13H15Br2NO5S and a molecular weight of 457.14 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate
PubChem CID156517019
Molecular FormulaC13H15Br2NO5S
Molecular Weight457.14 g/mol
Exact Mass454.90
IUPAC Namedimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1sc(Br)c(Br)c1C)C(=O)OC
InChIInChI=1S/C13H15Br2NO5S/c1-6-9(14)11(15)22-10(6)12(18)16-7(13(19)21-3)4-5-8(17)20-2/h7H,4-5H2,1-3H3,(H,16,18)/t7-/m0/s1
InChIKeyZDZGKASNVGLLTI-ZETCQYMHSA-N
XLogP2.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate (CID 156517019) is dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1sc(Br)c(Br)c1C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate?
The InChIKey is ZDZGKASNVGLLTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15Br2NO5S/c1-6-9(14)11(15)22-10(6)12(18)16-7(13(19)21-3)4-5-8(17)20-2/h7H,4-5H2,1-3H3,(H,16,18)/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate?
dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate has a molecular weight of 457.14 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate is sourced from PubChem (CID 156517019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).