2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H18FN5OS2 — CID 2577684

IUPAC2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1F
InChIInChI=1S/C24H18FN5OS2/c1-2-12-30-21(16-10-6-7-11-18(16)25)28-29-24(30)33-14-19-26-22(31)20-17(13-32-23(20)27-19)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2,(H,26,27,31)
InChIKeyKYVAMJHDAAJKBO-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.53
Rot. Bonds7

About 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2577684) has the molecular formula C24H18FN5OS2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2577684
Molecular FormulaC24H18FN5OS2
Molecular Weight475.57 g/mol
Exact Mass475.09
IUPAC Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1F
InChIInChI=1S/C24H18FN5OS2/c1-2-12-30-21(16-10-6-7-11-18(16)25)28-29-24(30)33-14-19-26-22(31)20-17(13-32-23(20)27-19)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2,(H,26,27,31)
InChIKeyKYVAMJHDAAJKBO-UHFFFAOYSA-N
XLogP5.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2577684) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KYVAMJHDAAJKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5OS2/c1-2-12-30-21(16-10-6-7-11-18(16)25)28-29-24(30)33-14-19-26-22(31)20-17(13-32-23(20)27-19)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2,(H,26,27,31).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2577684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).