(E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid

C28H35NO6S — CID 12941411

IUPAC(E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESCOc1ccc(-c2csc(COC3CC(=O)C(N4CCOCC4)C3C/C=C/CCCC(=O)O)c2)cc1
InChIInChI=1S/C28H35NO6S/c1-33-22-10-8-20(9-11-22)21-16-23(36-19-21)18-35-26-17-25(30)28(29-12-14-34-15-13-29)24(26)6-4-2-3-5-7-27(31)32/h2,4,8-11,16,19,24,26,28H,3,5-7,12-15,17-18H2,1H3,(H,31,32)/b4-2+
InChIKeySUTGRQQLPQOLEI-DUXPYHPUSA-N
MW513.66 g/mol
LogP4.80
Rot. Bonds12

About (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid

(E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 12941411) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID12941411
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name(E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESCOc1ccc(-c2csc(COC3CC(=O)C(N4CCOCC4)C3C/C=C/CCCC(=O)O)c2)cc1
InChIInChI=1S/C28H35NO6S/c1-33-22-10-8-20(9-11-22)21-16-23(36-19-21)18-35-26-17-25(30)28(29-12-14-34-15-13-29)24(26)6-4-2-3-5-7-27(31)32/h2,4,8-11,16,19,24,26,28H,3,5-7,12-15,17-18H2,1H3,(H,31,32)/b4-2+
InChIKeySUTGRQQLPQOLEI-DUXPYHPUSA-N
XLogP4.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid
CID 12786388
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]hept-4-enoic acid
CID 12786390
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786411
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941398
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 12941400
(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 12941401
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 12941402
7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 53659338
7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 53710988
methyl 7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]-2-methylsulfanylhept-4-enoate
CID 53726013
7-[(1R,2R,5S)-5-[(4-methylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 53754057
7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylthiophen-2-yl)methoxy]cyclopentyl]hept-4-enoic acid
CID 53807556

Frequently Asked Questions

What is the IUPAC name of (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (CID 12941411) is (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is COc1ccc(-c2csc(COC3CC(=O)C(N4CCOCC4)C3C/C=C/CCCC(=O)O)c2)cc1.
What is the InChIKey of (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is SUTGRQQLPQOLEI-DUXPYHPUSA-N. The full InChI is InChI=1S/C28H35NO6S/c1-33-22-10-8-20(9-11-22)21-16-23(36-19-21)18-35-26-17-25(30)28(29-12-14-34-15-13-29)24(26)6-4-2-3-5-7-27(31)32/h2,4,8-11,16,19,24,26,28H,3,5-7,12-15,17-18H2,1H3,(H,31,32)/b4-2+.
What are the key properties of (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 513.66 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12941411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).