[5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol

C20H17FN4OS2 — CID 70037562

IUPAC[5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol
SMILESCc1cc(CO)sc1C=NNc1ncnc2sc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C20H17FN4OS2/c1-12-6-16(10-26)27-18(12)9-24-25-19-17-8-15(28-20(17)23-11-22-19)7-13-2-4-14(21)5-3-13/h2-6,8-9,11,26H,7,10H2,1H3,(H,22,23,25)
InChIKeyIMNHNOLSQVTQIT-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.73
Rot. Bonds6

About [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol

[5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol (PubChem CID 70037562) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol
PubChem CID70037562
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC Name[5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol
SMILESCc1cc(CO)sc1C=NNc1ncnc2sc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C20H17FN4OS2/c1-12-6-16(10-26)27-18(12)9-24-25-19-17-8-15(28-20(17)23-11-22-19)7-13-2-4-14(21)5-3-13/h2-6,8-9,11,26H,7,10H2,1H3,(H,22,23,25)
InChIKeyIMNHNOLSQVTQIT-UHFFFAOYSA-N
XLogP4.73
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
The IUPAC name of [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol (CID 70037562) is [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol.
What is the SMILES notation for [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
The canonical SMILES for [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol is Cc1cc(CO)sc1C=NNc1ncnc2sc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
The InChIKey is IMNHNOLSQVTQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c1-12-6-16(10-26)27-18(12)9-24-25-19-17-8-15(28-20(17)23-11-22-19)7-13-2-4-14(21)5-3-13/h2-6,8-9,11,26H,7,10H2,1H3,(H,22,23,25).
What are the key properties of [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
[5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol has a molecular weight of 412.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[6-[(4-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol is sourced from PubChem (CID 70037562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).