Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

C14H12N4O2S — CID 68774317

IUPACmethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=NC(=NC2=C1SC=C2)NCC3=CN=CC=C3
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)11-12-10(4-6-21-12)17-14(18-11)16-8-9-3-2-5-15-7-9/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyBMDJBYTXALJOEI-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.20
Rot. Bonds5

About Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 68774317) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameMethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID68774317
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=NC(=NC2=C1SC=C2)NCC3=CN=CC=C3
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)11-12-10(4-6-21-12)17-14(18-11)16-8-9-3-2-5-15-7-9/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyBMDJBYTXALJOEI-UHFFFAOYSA-N
XLogP2.20
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity371

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 68774317) is methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is COC(=O)C1=NC(=NC2=C1SC=C2)NCC3=CN=CC=C3.
What is the InChIKey of Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is BMDJBYTXALJOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-13(19)11-12-10(4-6-21-12)17-14(18-11)16-8-9-3-2-5-15-7-9/h2-7H,8H2,1H3,(H,16,17,18).
What are the key properties of Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 68774317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).