2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde

C26H24FN3OS2 — CID 144744923

IUPAC2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde
SMILESO=CC(c1ccc(F)c(-c2ncnc3cc(C/C4=C/CCCCCC4)sc23)c1)c1nccs1
InChIInChI=1S/C26H24FN3OS2/c27-22-9-8-18(21(15-31)26-28-10-11-32-26)13-20(22)24-25-23(29-16-30-24)14-19(33-25)12-17-6-4-2-1-3-5-7-17/h6,8-11,13-16,21H,1-5,7,12H2/b17-6+
InChIKeyFQGZXTMIIVMYRW-UBKPWBPPSA-N
MW477.63 g/mol
LogP7.11
Rot. Bonds6

About 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde

2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde (PubChem CID 144744923) has the molecular formula C26H24FN3OS2 and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde
PubChem CID144744923
Molecular FormulaC26H24FN3OS2
Molecular Weight477.63 g/mol
Exact Mass477.13
IUPAC Name2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde
SMILESO=CC(c1ccc(F)c(-c2ncnc3cc(C/C4=C/CCCCCC4)sc23)c1)c1nccs1
InChIInChI=1S/C26H24FN3OS2/c27-22-9-8-18(21(15-31)26-28-10-11-32-26)13-20(22)24-25-23(29-16-30-24)14-19(33-25)12-17-6-4-2-1-3-5-7-17/h6,8-11,13-16,21H,1-5,7,12H2/b17-6+
InChIKeyFQGZXTMIIVMYRW-UBKPWBPPSA-N
XLogP7.11
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-fluoro-5-[1-(1,3-thiazol-2-yl)ethyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]hexan-1-ol
CID 144744809
3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one
CID 135268752
2-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-2-yl)acetaldehyde
CID 87952587
4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine
CID 144744975
(3-amino-4-fluorophenyl)-(1,3-thiazol-2-yl)methanol
CID 118355623
(3-fluoro-4-methylphenyl)-(1,3-thiazol-2-yl)methanol
CID 107128181
2-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-(1-propan-2-ylpyrazol-4-yl)acetaldehyde
CID 135268374
2-(cyclopenten-1-yl)-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
CID 106169126
N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazol-2-amine
CID 60658905
1,3-thiazol-2-yl-(3,4,5-trifluorophenyl)methanamine
CID 63077873
1-[(1E)-cycloocten-1-yl]-N-methyl-1-thieno[3,2-b]pyridin-6-ylmethanamine
CID 106654066
4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26358385

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde?
The IUPAC name of 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde (CID 144744923) is 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde.
What is the SMILES notation for 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde?
The canonical SMILES for 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde is O=CC(c1ccc(F)c(-c2ncnc3cc(C/C4=C/CCCCCC4)sc23)c1)c1nccs1.
What is the InChIKey of 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde?
The InChIKey is FQGZXTMIIVMYRW-UBKPWBPPSA-N. The full InChI is InChI=1S/C26H24FN3OS2/c27-22-9-8-18(21(15-31)26-28-10-11-32-26)13-20(22)24-25-23(29-16-30-24)14-19(33-25)12-17-6-4-2-1-3-5-7-17/h6,8-11,13-16,21H,1-5,7,12H2/b17-6+.
What are the key properties of 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde?
2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde has a molecular weight of 477.63 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[(1E)-cycloocten-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-4-fluorophenyl]-2-(1,3-thiazol-2-yl)acetaldehyde is sourced from PubChem (CID 144744923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).