3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde

C13H9N3OS — CID 167084503

IUPAC3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde
SMILESO=Cc1cccc(Nc2ncnc3ccsc23)c1
InChIInChI=1S/C13H9N3OS/c17-7-9-2-1-3-10(6-9)16-13-12-11(4-5-18-12)14-8-15-13/h1-8H,(H,14,15,16)
InChIKeyYQGSLANBQYKRKN-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.25
Rot. Bonds3

About 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde

3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde (PubChem CID 167084503) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde.

Molecular Properties

Compound Name3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde
PubChem CID167084503
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde
SMILESO=Cc1cccc(Nc2ncnc3ccsc23)c1
InChIInChI=1S/C13H9N3OS/c17-7-9-2-1-3-10(6-9)16-13-12-11(4-5-18-12)14-8-15-13/h1-8H,(H,14,15,16)
InChIKeyYQGSLANBQYKRKN-UHFFFAOYSA-N
XLogP3.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[3-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]ethanone
CID 17422025
N-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 170560489
N-(4-benzylphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 22112828
N-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-amine
CID 155595848
N-(3,4-dimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 57422578
N'-amino-4-(3-formylanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638398
N-(4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 22112865
N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 18382908
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
CID 58327778
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 89438870
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 80548012
4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 162138430

Frequently Asked Questions

What is the IUPAC name of 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde?
The IUPAC name of 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde (CID 167084503) is 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde.
What is the SMILES notation for 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde?
The canonical SMILES for 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde is O=Cc1cccc(Nc2ncnc3ccsc23)c1.
What is the InChIKey of 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde?
The InChIKey is YQGSLANBQYKRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c17-7-9-2-1-3-10(6-9)16-13-12-11(4-5-18-12)14-8-15-13/h1-8H,(H,14,15,16).
What are the key properties of 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde?
3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde has a molecular weight of 255.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde is sourced from PubChem (CID 167084503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).