ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride

About ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride

ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride (PubChem CID 87662211) has the molecular formula C27H39Cl2FN2O4S and a molecular weight of 577.59 g/mol. Its IUPAC name is ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride.

Molecular Properties

Compound Name	ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride
PubChem CID	87662211
Molecular Formula	C27H39Cl2FN2O4S
Molecular Weight	577.59 g/mol
Exact Mass	576.20
IUPAC Name	ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride
SMILES	CCOC(=O)CCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.Cl
InChI	InChI=1S/C27H37FN2O4S.2ClH/c1-4-34-25(32)10-7-15-29(3)16-13-21-18-30(17-14-24(21)35-19(2)31)26(27(33)20-11-12-20)22-8-5-6-9-23(22)28;;/h5-6,8-9,13,20,24,26H,4,7,10-12,14-18H2,1-3H3;2*1H/b21-13-;;
InChIKey	IORPYYQPNQPTFC-SUOHDCCTSA-N
XLogP	5.24
TPSA	66.92 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	12
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride (CID 87662211) is ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride.

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

The canonical SMILES for ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride is CCOC(=O)CCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.Cl.

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

The InChIKey is IORPYYQPNQPTFC-SUOHDCCTSA-N. The full InChI is InChI=1S/C27H37FN2O4S.2ClH/c1-4-34-25(32)10-7-15-29(3)16-13-21-18-30(17-14-24(21)35-19(2)31)26(27(33)20-11-12-20)22-8-5-6-9-23(22)28;;/h5-6,8-9,13,20,24,26H,4,7,10-12,14-18H2,1-3H3;2*1H/b21-13-;;.

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

ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride has a molecular weight of 577.59 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-methylamino]butanoate;dihydrochloride is sourced from PubChem (CID 87662211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).