[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate

C21H18F3NO3S — CID 146390572

IUPAC[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F
InChIInChI=1S/C21H18F3NO3S/c1-3-19(26)27-12-20(2,21(22,23)24)13-29-16-7-6-14-9-17(28-18(14)10-16)15-5-4-8-25-11-15/h3-11H,1,12-13H2,2H3
InChIKeyZVEFQXRSQSFFPC-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.88
Rot. Bonds7

About [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate

[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate (PubChem CID 146390572) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
PubChem CID146390572
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F
InChIInChI=1S/C21H18F3NO3S/c1-3-19(26)27-12-20(2,21(22,23)24)13-29-16-7-6-14-9-17(28-18(14)10-16)15-5-4-8-25-11-15/h3-11H,1,12-13H2,2H3
InChIKeyZVEFQXRSQSFFPC-UHFFFAOYSA-N
XLogP5.88
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate (CID 146390572) is [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate is C=CC(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?
The InChIKey is ZVEFQXRSQSFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-3-19(26)27-12-20(2,21(22,23)24)13-29-16-7-6-14-9-17(28-18(14)10-16)15-5-4-8-25-11-15/h3-11H,1,12-13H2,2H3.
What are the key properties of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate?
[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate has a molecular weight of 421.44 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146390572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).