1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol

C22H21FN4OS2 — CID 85329976

IUPAC1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol
SMILESCCC(O)c1cc(C)c(C=NNc2ncnc3sc(Cc4ccccc4F)cc23)s1
InChIInChI=1S/C22H21FN4OS2/c1-3-18(28)19-8-13(2)20(30-19)11-26-27-21-16-10-15(29-22(16)25-12-24-21)9-14-6-4-5-7-17(14)23/h4-8,10-12,18,28H,3,9H2,1-2H3,(H,24,25,27)
InChIKeyBDQPGMXMVPZSEJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.68
Rot. Bonds7

About 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol

1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol (PubChem CID 85329976) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol
PubChem CID85329976
Molecular FormulaC22H21FN4OS2
Molecular Weight440.57 g/mol
Exact Mass440.11
IUPAC Name1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol
SMILESCCC(O)c1cc(C)c(C=NNc2ncnc3sc(Cc4ccccc4F)cc23)s1
InChIInChI=1S/C22H21FN4OS2/c1-3-18(28)19-8-13(2)20(30-19)11-26-27-21-16-10-15(29-22(16)25-12-24-21)9-14-6-4-5-7-17(14)23/h4-8,10-12,18,28H,3,9H2,1-2H3,(H,24,25,27)
InChIKeyBDQPGMXMVPZSEJ-UHFFFAOYSA-N
XLogP5.68
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.68
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 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol?
The IUPAC name of 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol (CID 85329976) is 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol is CCC(O)c1cc(C)c(C=NNc2ncnc3sc(Cc4ccccc4F)cc23)s1.
What is the InChIKey of 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol?
The InChIKey is BDQPGMXMVPZSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c1-3-18(28)19-8-13(2)20(30-19)11-26-27-21-16-10-15(29-22(16)25-12-24-21)9-14-6-4-5-7-17(14)23/h4-8,10-12,18,28H,3,9H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol?
1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol has a molecular weight of 440.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]propan-1-ol is sourced from PubChem (CID 85329976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).