[6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol

C20H17FN4O2S2 — CID 11532024

IUPAC[6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol
SMILESCCOc1cc(F)ccc1-c1sc2c(N/N=C/c3cccs3)ncnc2c1CO
InChIInChI=1S/C20H17FN4O2S2/c1-2-27-16-8-12(21)5-6-14(16)18-15(10-26)17-19(29-18)20(23-11-22-17)25-24-9-13-4-3-7-28-13/h3-9,11,26H,2,10H2,1H3,(H,22,23,25)/b24-9+
InChIKeyWLUSHAWWZDFKFC-PGGKNCGUSA-N
MW428.51 g/mol
LogP4.90
Rot. Bonds7

About [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol

[6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol (PubChem CID 11532024) has the molecular formula C20H17FN4O2S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol.

Molecular Properties

Compound Name[6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol
PubChem CID11532024
Molecular FormulaC20H17FN4O2S2
Molecular Weight428.51 g/mol
Exact Mass428.08
IUPAC Name[6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol
SMILESCCOc1cc(F)ccc1-c1sc2c(N/N=C/c3cccs3)ncnc2c1CO
InChIInChI=1S/C20H17FN4O2S2/c1-2-27-16-8-12(21)5-6-14(16)18-15(10-26)17-19(29-18)20(23-11-22-17)25-24-9-13-4-3-7-28-13/h3-9,11,26H,2,10H2,1H3,(H,22,23,25)/b24-9+
InChIKeyWLUSHAWWZDFKFC-PGGKNCGUSA-N
XLogP4.90
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxy-4-fluorophenyl)-4-hydrazinylthieno[3,2-d]pyrimidin-7-ol
CID 68895906
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11567741
6-(2-ethoxyphenyl)-4-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11711188
6-(2-chlorophenyl)-7-methyl-N-[(E)-thiophen-2-ylmethylideneamino]thieno[3,2-d]pyrimidin-4-amine
CID 10178109
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112
6-(2-ethoxyphenyl)-4-[2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 72996873
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methyl-1H-imidazol-4-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 135520310
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11583533
6-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 5332196
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11632774
5-ethyl-6-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 44591421

Frequently Asked Questions

What is the IUPAC name of [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol?
The IUPAC name of [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol (CID 11532024) is [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol.
What is the SMILES notation for [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol?
The canonical SMILES for [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol is CCOc1cc(F)ccc1-c1sc2c(N/N=C/c3cccs3)ncnc2c1CO.
What is the InChIKey of [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol?
The InChIKey is WLUSHAWWZDFKFC-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H17FN4O2S2/c1-2-27-16-8-12(21)5-6-14(16)18-15(10-26)17-19(29-18)20(23-11-22-17)25-24-9-13-4-3-7-28-13/h3-9,11,26H,2,10H2,1H3,(H,22,23,25)/b24-9+.
What are the key properties of [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol?
[6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol has a molecular weight of 428.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-ethoxy-4-fluorophenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-yl]methanol is sourced from PubChem (CID 11532024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).