ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride

C24H31ClFN5O3S — CID 23138591

About ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride

ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride (PubChem CID 23138591) has the molecular formula C24H31ClFN5O3S and a molecular weight of 524.06 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
• PubChem CID: 23138591
• Molecular Formula: C24H31ClFN5O3S
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.18
• IUPAC Name: ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
• InChI: InChI=1S/C24H30FN5O3S.ClH/c1-2-33-22(31)8-5-12-30-27-21(26-28-30)14-17-15-29(13-11-20(17)34)23(24(32)16-9-10-16)18-6-3-4-7-19(18)25;/h3-4,6-7,14,16,20,23,34H,2,5,8-13,15H2,1H3;1H/b17-14+
• InChIKey: PDBBSYHOAUCWAJ-KLSJZZFUSA-N
• XLogP: 3.69
• TPSA: 90.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?

The IUPAC name of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride (CID 23138591) is ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride.

What is the SMILES notation for ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?

The canonical SMILES for ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride is CCOC(=O)CCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl.

What is the InChIKey of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?

The InChIKey is PDBBSYHOAUCWAJ-KLSJZZFUSA-N. The full InChI is InChI=1S/C24H30FN5O3S.ClH/c1-2-33-22(31)8-5-12-30-27-21(26-28-30)14-17-15-29(13-11-20(17)34)23(24(32)16-9-10-16)18-6-3-4-7-19(18)25;/h3-4,6-7,14,16,20,23,34H,2,5,8-13,15H2,1H3;1H/b17-14+;.

What are the key properties of ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride?

ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride is sourced from PubChem (CID 23138591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).