ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate

C19H22N4O4S2 — CID 4850085

IUPACethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C19H22N4O4S2/c1-4-27-19(24)16-11(2)15-17(22-12(3)23-18(15)28-16)21-10-9-13-5-7-14(8-6-13)29(20,25)26/h5-8H,4,9-10H2,1-3H3,(H2,20,25,26)(H,21,22,23)
InChIKeyCMYAQORHDCQSCE-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.79
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4850085) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4850085
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Nameethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C19H22N4O4S2/c1-4-27-19(24)16-11(2)15-17(22-12(3)23-18(15)28-16)21-10-9-13-5-7-14(8-6-13)29(20,25)26/h5-8H,4,9-10H2,1-3H3,(H2,20,25,26)(H,21,22,23)
InChIKeyCMYAQORHDCQSCE-UHFFFAOYSA-N
XLogP2.79
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 4850085) is ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CMYAQORHDCQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-4-27-19(24)16-11(2)15-17(22-12(3)23-18(15)28-16)21-10-9-13-5-7-14(8-6-13)29(20,25)26/h5-8H,4,9-10H2,1-3H3,(H2,20,25,26)(H,21,22,23).
What are the key properties of ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(4-sulfamoylphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4850085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).