3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C20H14FN3O2S — CID 69141828

IUPAC3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1c(Cc2ccc(F)cc2)sc2ccccc12)c1ncn[nH]1
InChIInChI=1S/C20H14FN3O2S/c21-13-7-5-12(6-8-13)9-18-19(14-3-1-2-4-17(14)27-18)15(25)10-16(26)20-22-11-23-24-20/h1-8,10-11,25H,9H2,(H,22,23,24)
InChIKeyPMIKFPXSINJRFK-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.53
Rot. Bonds5

About 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69141828) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69141828
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1c(Cc2ccc(F)cc2)sc2ccccc12)c1ncn[nH]1
InChIInChI=1S/C20H14FN3O2S/c21-13-7-5-12(6-8-13)9-18-19(14-3-1-2-4-17(14)27-18)15(25)10-16(26)20-22-11-23-24-20/h1-8,10-11,25H,9H2,(H,22,23,24)
InChIKeyPMIKFPXSINJRFK-UHFFFAOYSA-N
XLogP4.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69141828) is 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1c(Cc2ccc(F)cc2)sc2ccccc12)c1ncn[nH]1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is PMIKFPXSINJRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c21-13-7-5-12(6-8-13)9-18-19(14-3-1-2-4-17(14)27-18)15(25)10-16(26)20-22-11-23-24-20/h1-8,10-11,25H,9H2,(H,22,23,24).
What are the key properties of 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 379.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69141828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).