(2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

C18H18N2O5S2 — CID 23445224

IUPAC(2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIInChI=1S/C18H18N2O5S2/c1-10-5-6-14(11(2)9-10)24-18(21)16-15(7-8-26-16)27(22,23)20-17-12(3)13(4)19-25-17/h5-9,20H,1-4H3
InChIKeyTWDBQSVPOXBIAE-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.99
Rot. Bonds5

About (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

(2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 23445224) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID23445224
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name(2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIInChI=1S/C18H18N2O5S2/c1-10-5-6-14(11(2)9-10)24-18(21)16-15(7-8-26-16)27(22,23)20-17-12(3)13(4)19-25-17/h5-9,20H,1-4H3
InChIKeyTWDBQSVPOXBIAE-UHFFFAOYSA-N
XLogP3.99
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (CID 23445224) is (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is TWDBQSVPOXBIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-10-5-6-14(11(2)9-10)24-18(21)16-15(7-8-26-16)27(22,23)20-17-12(3)13(4)19-25-17/h5-9,20H,1-4H3.
What are the key properties of (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
(2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 23445224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).