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Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

C16H16N4O2S — CID 151999954

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccncc2)nc2ccsc12
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)13-14-12(6-9-23-14)19-16(20-13)18-10(2)11-4-7-17-8-5-11/h4-10H,3H2,1-2H3,(H,18,19,20)/t10-/m0/s1
InChIKeyUGMAIRXECSJOQO-JTQLQIEISA-N
MW328.40 g/mol
LogP3.44
Rot. Bonds5

About Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 151999954) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameEthyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID151999954
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccncc2)nc2ccsc12
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)13-14-12(6-9-23-14)19-16(20-13)18-10(2)11-4-7-17-8-5-11/h4-10H,3H2,1-2H3,(H,18,19,20)/t10-/m0/s1
InChIKeyUGMAIRXECSJOQO-JTQLQIEISA-N
XLogP3.44
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 151999954) is ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(N[C@@H](C)c2ccncc2)nc2ccsc12.
What is the InChIKey of Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is UGMAIRXECSJOQO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-15(21)13-14-12(6-9-23-14)19-16(20-13)18-10(2)11-4-7-17-8-5-11/h4-10H,3H2,1-2H3,(H,18,19,20)/t10-/m0/s1.
What are the key properties of Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 151999954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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