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

C14H12N4O2S — CID 142540096

IUPAC2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
SMILESC[C@H](Nc1nc(C(=O)O)c2sccc2n1)c1cccnc1
InChIInChI=1S/C14H12N4O2S/c1-8(9-3-2-5-15-7-9)16-14-17-10-4-6-21-12(10)11(18-14)13(19)20/h2-8H,1H3,(H,19,20)(H,16,17,18)/t8-/m0/s1
InChIKeyAIDVZEKCKSRUJK-QMMMGPOBSA-N
MW300.34 g/mol
LogP2.96
Rot. Bonds4

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

2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid (PubChem CID 142540096) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
PubChem CID142540096
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
SMILESC[C@H](Nc1nc(C(=O)O)c2sccc2n1)c1cccnc1
InChIInChI=1S/C14H12N4O2S/c1-8(9-3-2-5-15-7-9)16-14-17-10-4-6-21-12(10)11(18-14)13(19)20/h2-8H,1H3,(H,19,20)(H,16,17,18)/t8-/m0/s1
InChIKeyAIDVZEKCKSRUJK-QMMMGPOBSA-N
XLogP2.96
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid (CID 142540096) is 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid is C[C@H](Nc1nc(C(=O)O)c2sccc2n1)c1cccnc1.
What is the InChIKey of 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid?
The InChIKey is AIDVZEKCKSRUJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8(9-3-2-5-15-7-9)16-14-17-10-4-6-21-12(10)11(18-14)13(19)20/h2-8H,1H3,(H,19,20)(H,16,17,18)/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid?
2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 142540096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).