2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid

C22H29BrO5S — CID 143191320

IUPAC2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid
SMILESCc1sc(CCC(=O)/C=C/[C@H]2[C@H](C)CC(O)[C@@H]2C/C=C\COCC(=O)O)cc1Br
InChIInChI=1S/C22H29BrO5S/c1-14-11-21(25)19(5-3-4-10-28-13-22(26)27)18(14)9-7-16(24)6-8-17-12-20(23)15(2)29-17/h3-4,7,9,12,14,18-19,21,25H,5-6,8,10-11,13H2,1-2H3,(H,26,27)/b4-3-,9-7+/t14-,18+,19-,21?/m1/s1
InChIKeyWZUOVFRTUPHLPE-SMJXLGASSA-N
MW485.44 g/mol
LogP4.56
Rot. Bonds11

About 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid

2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid (PubChem CID 143191320) has the molecular formula C22H29BrO5S and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid
PubChem CID143191320
Molecular FormulaC22H29BrO5S
Molecular Weight485.44 g/mol
Exact Mass484.09
IUPAC Name2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid
SMILESCc1sc(CCC(=O)/C=C/[C@H]2[C@H](C)CC(O)[C@@H]2C/C=C\COCC(=O)O)cc1Br
InChIInChI=1S/C22H29BrO5S/c1-14-11-21(25)19(5-3-4-10-28-13-22(26)27)18(14)9-7-16(24)6-8-17-12-20(23)15(2)29-17/h3-4,7,9,12,14,18-19,21,25H,5-6,8,10-11,13H2,1-2H3,(H,26,27)/b4-3-,9-7+/t14-,18+,19-,21?/m1/s1
InChIKeyWZUOVFRTUPHLPE-SMJXLGASSA-N
XLogP4.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid (CID 143191320) is 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid is Cc1sc(CCC(=O)/C=C/[C@H]2[C@H](C)CC(O)[C@@H]2C/C=C\COCC(=O)O)cc1Br.
What is the InChIKey of 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid?
The InChIKey is WZUOVFRTUPHLPE-SMJXLGASSA-N. The full InChI is InChI=1S/C22H29BrO5S/c1-14-11-21(25)19(5-3-4-10-28-13-22(26)27)18(14)9-7-16(24)6-8-17-12-20(23)15(2)29-17/h3-4,7,9,12,14,18-19,21,25H,5-6,8,10-11,13H2,1-2H3,(H,26,27)/b4-3-,9-7+/t14-,18+,19-,21?/m1/s1.
What are the key properties of 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid?
2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid has a molecular weight of 485.44 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid is sourced from PubChem (CID 143191320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).