ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

C16H15FN4O2S — CID 150943082

IUPACethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccnc(F)c2)nc2ccsc12
InChIInChI=1S/C16H15FN4O2S/c1-3-23-15(22)13-14-11(5-7-24-14)20-16(21-13)19-9(2)10-4-6-18-12(17)8-10/h4-9H,3H2,1-2H3,(H,19,20,21)/t9-/m0/s1
InChIKeyLILVJCZESVHMCO-VIFPVBQESA-N
MW346.39 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 150943082) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID150943082
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Nameethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccnc(F)c2)nc2ccsc12
InChIInChI=1S/C16H15FN4O2S/c1-3-23-15(22)13-14-11(5-7-24-14)20-16(21-13)19-9(2)10-4-6-18-12(17)8-10/h4-9H,3H2,1-2H3,(H,19,20,21)/t9-/m0/s1
InChIKeyLILVJCZESVHMCO-VIFPVBQESA-N
XLogP3.58
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

7-(4-Fluorophenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155554668
7-(4-Fluorophenyl)-2-(pyrimidin-5-yloxymethyl)thieno[3,2-b]pyridine-5-carboxamide
CID 155559283
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(2-hydroxyethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 137538663
2-[(5-fluoro-3-pyridinyl)methylamino]-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 137538827
methyl 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoate
CID 137538860
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-(3-methoxyazetidin-1-yl)methanone
CID 137539409
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]oxane-4-carboxamide
CID 137539478
N-[2-(2,2-dimethylpropanoylamino)ethyl]-2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539480
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]-3-(oxan-4-yl)propanamide
CID 137539657
tert-butyl 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylate
CID 137539761
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(2S)-2-(methoxymethyl)azetidin-1-yl]methanone
CID 142540414
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 150351504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 150943082) is ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(N[C@@H](C)c2ccnc(F)c2)nc2ccsc12.
What is the InChIKey of ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is LILVJCZESVHMCO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-3-23-15(22)13-14-11(5-7-24-14)20-16(21-13)19-9(2)10-4-6-18-12(17)8-10/h4-9H,3H2,1-2H3,(H,19,20,21)/t9-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.58, 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-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 150943082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).