ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride

C27H39Cl2FN2O4S — CID 173130470

About ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride

ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride (PubChem CID 173130470) has the molecular formula C27H39Cl2FN2O4S and a molecular weight of 577.59 g/mol. Its IUPAC name is ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride
• PubChem CID: 173130470
• Molecular Formula: C27H39Cl2FN2O4S
• Molecular Weight: 577.59 g/mol
• Exact Mass: 576.20
• IUPAC Name: ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride
• SMILES: CCOC(=O)CN(CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O)C(C)C.Cl.Cl
• InChI: InChI=1S/C27H37FN2O4S.2ClH/c1-5-34-25(32)17-29(18(2)3)14-12-21-16-30(15-13-24(21)35-19(4)31)26(27(33)20-10-11-20)22-8-6-7-9-23(22)28;;/h6-9,12,18,20,24,26H,5,10-11,13-17H2,1-4H3;2*1H
• InChIKey: FNRSZVGFTMJRPG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 66.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride (CID 173130470) is ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride is CCOC(=O)CN(CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O)C(C)C.Cl.Cl.

What is the InChIKey of ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride?

The InChIKey is FNRSZVGFTMJRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O4S.2ClH/c1-5-34-25(32)17-29(18(2)3)14-12-21-16-30(15-13-24(21)35-19(4)31)26(27(33)20-10-11-20)22-8-6-7-9-23(22)28;;/h6-9,12,18,20,24,26H,5,10-11,13-17H2,1-4H3;2*1H.

What are the key properties of ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride?

ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride has a molecular weight of 577.59 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-propan-2-ylamino]acetate;dihydrochloride is sourced from PubChem (CID 173130470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).