5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid

C17H16N2O9S2 — CID 5327308

IUPAC5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIInChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
InChIKeyVUJHWZDCLPHWMO-VIFPVBQESA-N
MW456.45 g/mol
LogP0.40
Rot. Bonds10

About 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327308) has the molecular formula C17H16N2O9S2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327308
Molecular FormulaC17H16N2O9S2
Molecular Weight456.45 g/mol
Exact Mass456.03
IUPAC Name5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIInChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
InChIKeyVUJHWZDCLPHWMO-VIFPVBQESA-N
XLogP0.40
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327308) is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is VUJHWZDCLPHWMO-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1.
What are the key properties of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 456.45 g/mol, XLogP of 0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).