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

C28H35NO5S — CID 70513558

IUPAC(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1cc(Cc2ccccc2)cs1
InChIInChI=1S/C28H35NO5S/c30-25-18-26(34-19-23-17-22(20-35-23)16-21-8-4-3-5-9-21)24(10-6-1-2-7-11-27(31)32)28(25)29-12-14-33-15-13-29/h1,3-6,8-9,17,20,24,26,28H,2,7,10-16,18-19H2,(H,31,32)/b6-1-/t24-,26-,28+/m1/s1
InChIKeyASCTZXLBTIVXGX-MJBHNACUSA-N
MW497.66 g/mol
LogP4.72
Rot. Bonds12

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

(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70513558) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID70513558
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Name(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1cc(Cc2ccccc2)cs1
InChIInChI=1S/C28H35NO5S/c30-25-18-26(34-19-23-17-22(20-35-23)16-21-8-4-3-5-9-21)24(10-6-1-2-7-11-27(31)32)28(25)29-12-14-33-15-13-29/h1,3-6,8-9,17,20,24,26,28H,2,7,10-16,18-19H2,(H,31,32)/b6-1-/t24-,26-,28+/m1/s1
InChIKeyASCTZXLBTIVXGX-MJBHNACUSA-N
XLogP4.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2S,5R)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70514724
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513681
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 70507196
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379
(Z)-6-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hex-5-enoic acid
CID 163892066
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
CID 70549533
calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
CID 171042450
7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 54360855

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (CID 70513558) is (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1cc(Cc2ccccc2)cs1.
What is the InChIKey of (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is ASCTZXLBTIVXGX-MJBHNACUSA-N. The full InChI is InChI=1S/C28H35NO5S/c30-25-18-26(34-19-23-17-22(20-35-23)16-21-8-4-3-5-9-21)24(10-6-1-2-7-11-27(31)32)28(25)29-12-14-33-15-13-29/h1,3-6,8-9,17,20,24,26,28H,2,7,10-16,18-19H2,(H,31,32)/b6-1-/t24-,26-,28+/m1/s1.
What are the key properties of (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 497.66 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70513558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).