[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

C17H16ClN3O5S2 — CID 23445293

IUPAC[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2cccc(N(C)C)c2)c1Cl
InChIInChI=1S/C17H16ClN3O5S2/c1-10-14(18)16(26-19-10)20-28(23,24)13-7-8-27-15(13)17(22)25-12-6-4-5-11(9-12)21(2)3/h4-9,20H,1-3H3
InChIKeyTYAHQSSAVCSMAX-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.78
Rot. Bonds6

About [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 23445293) has the molecular formula C17H16ClN3O5S2 and a molecular weight of 441.92 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID23445293
Molecular FormulaC17H16ClN3O5S2
Molecular Weight441.92 g/mol
Exact Mass441.02
IUPAC Name[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2cccc(N(C)C)c2)c1Cl
InChIInChI=1S/C17H16ClN3O5S2/c1-10-14(18)16(26-19-10)20-28(23,24)13-7-8-27-15(13)17(22)25-12-6-4-5-11(9-12)21(2)3/h4-9,20H,1-3H3
InChIKeyTYAHQSSAVCSMAX-UHFFFAOYSA-N
XLogP3.78
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (CID 23445293) is [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2cccc(N(C)C)c2)c1Cl.
What is the InChIKey of [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is TYAHQSSAVCSMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S2/c1-10-14(18)16(26-19-10)20-28(23,24)13-7-8-27-15(13)17(22)25-12-6-4-5-11(9-12)21(2)3/h4-9,20H,1-3H3.
What are the key properties of [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 23445293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).