ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate

C17H17N3O3S — CID 150546337

IUPACethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCCc2ccc(O)cc2)nc2ccsc12
InChIInChI=1S/C17H17N3O3S/c1-2-23-16(22)14-15-13(8-10-24-15)19-17(20-14)18-9-7-11-3-5-12(21)6-4-11/h3-6,8,10,21H,2,7,9H2,1H3,(H,18,19,20)
InChIKeyIGYIDRVMPKTKFT-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate

ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 150546337) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID150546337
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCCc2ccc(O)cc2)nc2ccsc12
InChIInChI=1S/C17H17N3O3S/c1-2-23-16(22)14-15-13(8-10-24-15)19-17(20-14)18-9-7-11-3-5-12(21)6-4-11/h3-6,8,10,21H,2,7,9H2,1H3,(H,18,19,20)
InChIKeyIGYIDRVMPKTKFT-UHFFFAOYSA-N
XLogP3.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 150546337) is ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NCCc2ccc(O)cc2)nc2ccsc12.
What is the InChIKey of ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is IGYIDRVMPKTKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-2-23-16(22)14-15-13(8-10-24-15)19-17(20-14)18-9-7-11-3-5-12(21)6-4-11/h3-6,8,10,21H,2,7,9H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 150546337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).