benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate

C29H21FO3S — CID 138979299

IUPACbenzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(F)C(=O)C(c2ccccc2)=C(c2cccs2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H21FO3S/c30-29(28(32)33-19-20-11-4-1-5-12-20)26(22-15-8-3-9-16-22)25(23-17-10-18-34-23)24(27(29)31)21-13-6-2-7-14-21/h1-18,26H,19H2/t26-,29+/m0/s1
InChIKeyXYBABQUNDSIMRT-LITSAYRRSA-N
MW468.55 g/mol
LogP6.48
Rot. Bonds6

About benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate

benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate (PubChem CID 138979299) has the molecular formula C29H21FO3S and a molecular weight of 468.55 g/mol. Its IUPAC name is benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate
PubChem CID138979299
Molecular FormulaC29H21FO3S
Molecular Weight468.55 g/mol
Exact Mass468.12
IUPAC Namebenzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(F)C(=O)C(c2ccccc2)=C(c2cccs2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H21FO3S/c30-29(28(32)33-19-20-11-4-1-5-12-20)26(22-15-8-3-9-16-22)25(23-17-10-18-34-23)24(27(29)31)21-13-6-2-7-14-21/h1-18,26H,19H2/t26-,29+/m0/s1
InChIKeyXYBABQUNDSIMRT-LITSAYRRSA-N
XLogP6.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate?
The IUPAC name of benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate (CID 138979299) is benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate is O=C(OCc1ccccc1)[C@]1(F)C(=O)C(c2ccccc2)=C(c2cccs2)[C@@H]1c1ccccc1.
What is the InChIKey of benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate?
The InChIKey is XYBABQUNDSIMRT-LITSAYRRSA-N. The full InChI is InChI=1S/C29H21FO3S/c30-29(28(32)33-19-20-11-4-1-5-12-20)26(22-15-8-3-9-16-22)25(23-17-10-18-34-23)24(27(29)31)21-13-6-2-7-14-21/h1-18,26H,19H2/t26-,29+/m0/s1.
What are the key properties of benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate?
benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S)-1-fluoro-2-oxo-3,5-diphenyl-4-thiophen-2-ylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 138979299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).