ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate

C25H29FN2O3S — CID 23138833

About ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate

ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate (PubChem CID 23138833) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
• PubChem CID: 23138833
• Molecular Formula: C25H29FN2O3S
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.19
• IUPAC Name: ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cccc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
• InChI: InChI=1S/C25H29FN2O3S/c1-2-31-23(29)16-27-12-5-6-19(27)14-18-15-28(13-11-22(18)32)24(25(30)17-9-10-17)20-7-3-4-8-21(20)26/h3-8,12,14,17,22,24,32H,2,9-11,13,15-16H2,1H3/b18-14+
• InChIKey: DVEIRSVMMGNAID-NBVRZTHBSA-N
• XLogP: 4.30
• TPSA: 51.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?

The IUPAC name of ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate (CID 23138833) is ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate is CCOC(=O)Cn1cccc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.

What is the InChIKey of ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?

The InChIKey is DVEIRSVMMGNAID-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-2-31-23(29)16-27-12-5-6-19(27)14-18-15-28(13-11-22(18)32)24(25(30)17-9-10-17)20-7-3-4-8-21(20)26/h3-8,12,14,17,22,24,32H,2,9-11,13,15-16H2,1H3/b18-14+.

What are the key properties of ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?

ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate has a molecular weight of 456.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 23138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).