1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C31H44N2O7S — CID 71481158

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC(c1cc2ccccc2s1)N(O)C(N)=O.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5.C11H12N2O2S/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);2-7,15H,1H3,(H2,12,14)/b7-4-,13-12+;/t15-,16+,17+,19+;/m0./s1
InChIKeyXYJWPSFNHGCELA-FNCSRODBSA-N
MW588.77 g/mol
LogP5.98
Rot. Bonds14

About 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 71481158) has the molecular formula C31H44N2O7S and a molecular weight of 588.77 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID71481158
Molecular FormulaC31H44N2O7S
Molecular Weight588.77 g/mol
Exact Mass588.29
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC(c1cc2ccccc2s1)N(O)C(N)=O.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5.C11H12N2O2S/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);2-7,15H,1H3,(H2,12,14)/b7-4-,13-12+;/t15-,16+,17+,19+;/m0./s1
InChIKeyXYJWPSFNHGCELA-FNCSRODBSA-N
XLogP5.98
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543
(Z)-7-[(1R,3R)-2-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70806259
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 71481158) is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CC(c1cc2ccccc2s1)N(O)C(N)=O.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is XYJWPSFNHGCELA-FNCSRODBSA-N. The full InChI is InChI=1S/C20H32O5.C11H12N2O2S/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);2-7,15H,1H3,(H2,12,14)/b7-4-,13-12+;/t15-,16+,17+,19+;/m0./s1.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 588.77 g/mol, XLogP of 5.98, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 71481158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).