(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid

C8H7Cl2NO3S — CID 106702681

IUPAC(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C8H7Cl2NO3S/c9-6-1-3(7(10)15-6)5(12)2-4(11)8(13)14/h1,4H,2,11H2,(H,13,14)/t4-/m0/s1
InChIKeyCWKAAENBBCKIEV-BYPYZUCNSA-N
MW268.12 g/mol
LogP2.04
Rot. Bonds4

About (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid (PubChem CID 106702681) has the molecular formula C8H7Cl2NO3S and a molecular weight of 268.12 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
PubChem CID106702681
Molecular FormulaC8H7Cl2NO3S
Molecular Weight268.12 g/mol
Exact Mass266.95
IUPAC Name(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C8H7Cl2NO3S/c9-6-1-3(7(10)15-6)5(12)2-4(11)8(13)14/h1,4H,2,11H2,(H,13,14)/t4-/m0/s1
InChIKeyCWKAAENBBCKIEV-BYPYZUCNSA-N
XLogP2.04
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-Dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 17764612
2-Amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
CID 79016769
4-(2,5-Dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid
CID 14934570
4-(2,5-Dichlorothiophen-3-yl)-2-formamido-4-oxobutanoic acid
CID 81604898
2-Acetamido-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 81605142
Ethyl 2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoate
CID 81605273
2-Amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 81605691
Methyl 2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoate
CID 81605706
Tert-butyl 2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoate
CID 83225278
(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
CID 94768843
(2R)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
CID 94768844
(2R)-4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid
CID 101680072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid (CID 106702681) is (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid is N[C@@H](CC(=O)c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid?
The InChIKey is CWKAAENBBCKIEV-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H7Cl2NO3S/c9-6-1-3(7(10)15-6)5(12)2-4(11)8(13)14/h1,4H,2,11H2,(H,13,14)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid has a molecular weight of 268.12 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 106702681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).