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

C29H26N8O3S2 — CID 163613388

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

IUPAC2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)O)c2sccc2n1)c1cccnc1
InChIInChI=1S/C15H14N4OS.C14H12N4O2S/c1-9(11-4-3-6-16-8-11)17-15-18-12-5-7-21-14(12)13(19-15)10(2)20;1-8(9-3-2-5-15-7-9)16-14-17-10-4-6-21-12(10)11(18-14)13(19)20/h3-9H,1-2H3,(H,17,18,19);2-8H,1H3,(H,19,20)(H,16,17,18)/t9-;8-/m00/s1
InChIKeyHHWKUXNTHZMJOI-PVSSEACSSA-N
MW598.71 g/mol
LogP6.42
Rot. Bonds8

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

2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone (PubChem CID 163613388) has the molecular formula C29H26N8O3S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone
PubChem CID163613388
Molecular FormulaC29H26N8O3S2
Molecular Weight598.71 g/mol
Exact Mass598.16
IUPAC Name2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)O)c2sccc2n1)c1cccnc1
InChIInChI=1S/C15H14N4OS.C14H12N4O2S/c1-9(11-4-3-6-16-8-11)17-15-18-12-5-7-21-14(12)13(19-15)10(2)20;1-8(9-3-2-5-15-7-9)16-14-17-10-4-6-21-12(10)11(18-14)13(19)20/h3-9H,1-2H3,(H,17,18,19);2-8H,1H3,(H,19,20)(H,16,17,18)/t9-;8-/m00/s1
InChIKeyHHWKUXNTHZMJOI-PVSSEACSSA-N
XLogP6.42
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone with MolForge

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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;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone?
The IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone (CID 163613388) is 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone is CC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.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;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone?
The InChIKey is HHWKUXNTHZMJOI-PVSSEACSSA-N. The full InChI is InChI=1S/C15H14N4OS.C14H12N4O2S/c1-9(11-4-3-6-16-8-11)17-15-18-12-5-7-21-14(12)13(19-15)10(2)20;1-8(9-3-2-5-15-7-9)16-14-17-10-4-6-21-12(10)11(18-14)13(19)20/h3-9H,1-2H3,(H,17,18,19);2-8H,1H3,(H,19,20)(H,16,17,18)/t9-;8-/m00/s1.
What are the key properties of 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone?
2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone has a molecular weight of 598.71 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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;1-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 163613388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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