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

C16H15N3O2S — CID 142540287

IUPACethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2)nc2ccsc12
InChIInChI=1S/C16H15N3O2S/c1-2-21-15(20)13-14-12(8-9-22-14)18-16(19-13)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,18,19)
InChIKeyRLIFFWJMUDKDKW-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.48
Rot. Bonds5

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

ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 142540287) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID142540287
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Nameethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2)nc2ccsc12
InChIInChI=1S/C16H15N3O2S/c1-2-21-15(20)13-14-12(8-9-22-14)18-16(19-13)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,18,19)
InChIKeyRLIFFWJMUDKDKW-UHFFFAOYSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 142540287) is ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NCc2ccccc2)nc2ccsc12.
What is the InChIKey of ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is RLIFFWJMUDKDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-15(20)13-14-12(8-9-22-14)18-16(19-13)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 142540287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).