(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

C29H37NO7S2 — CID 70670706

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
SMILESCS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C29H37NO7S2/c1-39(34,35)30-28(33)13-5-3-2-4-11-21-22(25(19-24(21)32)37-29-14-8-9-17-36-29)15-16-23(31)27-18-20-10-6-7-12-26(20)38-27/h2,4,6-7,10,12,15-16,18,21-23,25,29,31H,3,5,8-9,11,13-14,17,19H2,1H3,(H,30,33)/b4-2-,16-15+/t21-,22-,23-,25-,29?/m1/s1
InChIKeyUCNAPASEIDAOTM-KFZQPUALSA-N
MW575.75 g/mol
LogP4.80
Rot. Bonds12

About (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide (PubChem CID 70670706) has the molecular formula C29H37NO7S2 and a molecular weight of 575.75 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
PubChem CID70670706
Molecular FormulaC29H37NO7S2
Molecular Weight575.75 g/mol
Exact Mass575.20
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
SMILESCS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C29H37NO7S2/c1-39(34,35)30-28(33)13-5-3-2-4-11-21-22(25(19-24(21)32)37-29-14-8-9-17-36-29)15-16-23(31)27-18-20-10-6-7-12-26(20)38-27/h2,4,6-7,10,12,15-16,18,21-23,25,29,31H,3,5,8-9,11,13-14,17,19H2,1H3,(H,30,33)/b4-2-,16-15+/t21-,22-,23-,25-,29?/m1/s1
InChIKeyUCNAPASEIDAOTM-KFZQPUALSA-N
XLogP4.80
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide with MolForge

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Related Compounds

7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67000481
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67000642
(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
CID 13150720
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588482
(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
CID 70576514
oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70600397
methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 67000745
methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70670688
(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
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
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide (CID 70670706) is (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide is CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@@H](O)c1cc2ccccc2s1.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
The InChIKey is UCNAPASEIDAOTM-KFZQPUALSA-N. The full InChI is InChI=1S/C29H37NO7S2/c1-39(34,35)30-28(33)13-5-3-2-4-11-21-22(25(19-24(21)32)37-29-14-8-9-17-36-29)15-16-23(31)27-18-20-10-6-7-12-26(20)38-27/h2,4,6-7,10,12,15-16,18,21-23,25,29,31H,3,5,8-9,11,13-14,17,19H2,1H3,(H,30,33)/b4-2-,16-15+/t21-,22-,23-,25-,29?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide has a molecular weight of 575.75 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide is sourced from PubChem (CID 70670706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).