methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate

C9H8Cl3NO3S — CID 156523826

IUPACmethyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3NO3S/c1-3(9(15)16-2)13-8(14)6-4(10)5(11)7(12)17-6/h3H,1-2H3,(H,13,14)/t3-/m0/s1
InChIKeyVZSTXIZRTSNOPN-VKHMYHEASA-N
MW316.59 g/mol
LogP3.00
Rot. Bonds3

About methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate

methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate (PubChem CID 156523826) has the molecular formula C9H8Cl3NO3S and a molecular weight of 316.59 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate
PubChem CID156523826
Molecular FormulaC9H8Cl3NO3S
Molecular Weight316.59 g/mol
Exact Mass314.93
IUPAC Namemethyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3NO3S/c1-3(9(15)16-2)13-8(14)6-4(10)5(11)7(12)17-6/h3H,1-2H3,(H,13,14)/t3-/m0/s1
InChIKeyVZSTXIZRTSNOPN-VKHMYHEASA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate (CID 156523826) is methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate?
The InChIKey is VZSTXIZRTSNOPN-VKHMYHEASA-N. The full InChI is InChI=1S/C9H8Cl3NO3S/c1-3(9(15)16-2)13-8(14)6-4(10)5(11)7(12)17-6/h3H,1-2H3,(H,13,14)/t3-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate?
methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate has a molecular weight of 316.59 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 156523826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).