3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid

C20H19ClN2O6S2 — CID 23445398

IUPAC3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C20H19ClN2O6S2/c1-9-7-10(2)16(20(25)26)11(3)13(9)8-14(24)18-15(5-6-30-18)31(27,28)23-19-17(21)12(4)22-29-19/h5-7,23H,8H2,1-4H3,(H,25,26)
InChIKeyUJHRKXOVJCRXFK-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.55
Rot. Bonds7

About 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid

3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid (PubChem CID 23445398) has the molecular formula C20H19ClN2O6S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid
PubChem CID23445398
Molecular FormulaC20H19ClN2O6S2
Molecular Weight482.97 g/mol
Exact Mass482.04
IUPAC Name3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C20H19ClN2O6S2/c1-9-7-10(2)16(20(25)26)11(3)13(9)8-14(24)18-15(5-6-30-18)31(27,28)23-19-17(21)12(4)22-29-19/h5-7,23H,8H2,1-4H3,(H,25,26)
InChIKeyUJHRKXOVJCRXFK-UHFFFAOYSA-N
XLogP4.55
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid?
The IUPAC name of 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid (CID 23445398) is 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid?
The canonical SMILES for 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(C)c1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl.
What is the InChIKey of 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid?
The InChIKey is UJHRKXOVJCRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6S2/c1-9-7-10(2)16(20(25)26)11(3)13(9)8-14(24)18-15(5-6-30-18)31(27,28)23-19-17(21)12(4)22-29-19/h5-7,23H,8H2,1-4H3,(H,25,26).
What are the key properties of 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid?
3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid has a molecular weight of 482.97 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid is sourced from PubChem (CID 23445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).