(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid

C27H33NO5S — CID 12786388

IUPAC(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2cc(-c3ccccc3)cs2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C27H33NO5S/c29-24-17-25(33-18-22-16-21(19-34-22)20-8-4-3-5-9-20)23(10-6-1-2-7-11-26(30)31)27(24)28-12-14-32-15-13-28/h1-5,8-9,16,19,23,25,27H,6-7,10-15,17-18H2,(H,30,31)/b2-1-/t23-,25-,27+/m0/s1
InChIKeyFMUJJIDCYZFNQY-BXWORFPISA-N
MW483.63 g/mol
LogP4.79
Rot. Bonds11

About (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid

(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid (PubChem CID 12786388) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid
PubChem CID12786388
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2cc(-c3ccccc3)cs2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C27H33NO5S/c29-24-17-25(33-18-22-16-21(19-34-22)20-8-4-3-5-9-20)23(10-6-1-2-7-11-26(30)31)27(24)28-12-14-32-15-13-28/h1-5,8-9,16,19,23,25,27H,6-7,10-15,17-18H2,(H,30,31)/b2-1-/t23-,25-,27+/m0/s1
InChIKeyFMUJJIDCYZFNQY-BXWORFPISA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid (CID 12786388) is (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid is O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2cc(-c3ccccc3)cs2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid?
The InChIKey is FMUJJIDCYZFNQY-BXWORFPISA-N. The full InChI is InChI=1S/C27H33NO5S/c29-24-17-25(33-18-22-16-21(19-34-22)20-8-4-3-5-9-20)23(10-6-1-2-7-11-26(30)31)27(24)28-12-14-32-15-13-28/h1-5,8-9,16,19,23,25,27H,6-7,10-15,17-18H2,(H,30,31)/b2-1-/t23-,25-,27+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid has a molecular weight of 483.63 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 12786388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).