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

C10H9Cl2NO5S — CID 14934570

IUPAC4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid
SMILESCOC(=O)NC(CC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C10H9Cl2NO5S/c1-18-10(17)13-5(9(15)16)3-6(14)4-2-7(11)19-8(4)12/h2,5H,3H2,1H3,(H,13,17)(H,15,16)
InChIKeyLBALRTZDFAWRQG-UHFFFAOYSA-N
MW326.16 g/mol
LogP2.44
Rot. Bonds5

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

4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 14934570) has the molecular formula C10H9Cl2NO5S and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid
PubChem CID14934570
Molecular FormulaC10H9Cl2NO5S
Molecular Weight326.16 g/mol
Exact Mass324.96
IUPAC Name4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid
SMILESCOC(=O)NC(CC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C10H9Cl2NO5S/c1-18-10(17)13-5(9(15)16)3-6(14)4-2-7(11)19-8(4)12/h2,5H,3H2,1H3,(H,13,17)(H,15,16)
InChIKeyLBALRTZDFAWRQG-UHFFFAOYSA-N
XLogP2.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid (CID 14934570) is 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid is COC(=O)NC(CC(=O)c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is LBALRTZDFAWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO5S/c1-18-10(17)13-5(9(15)16)3-6(14)4-2-7(11)19-8(4)12/h2,5H,3H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid?
4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 326.16 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorothiophen-3-yl)-2-(methoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 14934570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).