7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid

C21H26BrCl2NO4S — CID 91535349

IUPAC7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(SC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C21H26BrCl2NO4S/c1-13(26)29-11-15-9-16(10-19(23)25-15)30-12-17-14(8-18(22)21(17)24)6-4-2-3-5-7-20(27)28/h2,4,9-10,14,17-18,21H,3,5-8,11-12H2,1H3,(H,27,28)/t14-,17+,18?,21?/m0/s1
InChIKeyRSECTLDQPATOCT-FTLXFRSTSA-N
MW539.32 g/mol
LogP6.10
Rot. Bonds11

About 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid

7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid (PubChem CID 91535349) has the molecular formula C21H26BrCl2NO4S and a molecular weight of 539.32 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
PubChem CID91535349
Molecular FormulaC21H26BrCl2NO4S
Molecular Weight539.32 g/mol
Exact Mass537.01
IUPAC Name7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(SC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C21H26BrCl2NO4S/c1-13(26)29-11-15-9-16(10-19(23)25-15)30-12-17-14(8-18(22)21(17)24)6-4-2-3-5-7-20(27)28/h2,4,9-10,14,17-18,21H,3,5-8,11-12H2,1H3,(H,27,28)/t14-,17+,18?,21?/m0/s1
InChIKeyRSECTLDQPATOCT-FTLXFRSTSA-N
XLogP6.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate
CID 123315310
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate
CID 58182398
7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91515774
(Z)-7-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid
CID 24804745
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(Z)-7-[(2R)-2-[(E,3R)-4-(4-chlorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6434263
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-(naphthalen-1-ylmethoxy)cyclopentyl]hept-5-enoic acid
CID 23643049
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 89075986
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
(E)-7-[2-[(2E,4E)-6-hydroxyhepta-2,4-dienyl]cyclopropyl]hept-5-enoic acid
CID 20579782

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid (CID 91535349) is 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid is CC(=O)OCc1cc(SC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1.
What is the InChIKey of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The InChIKey is RSECTLDQPATOCT-FTLXFRSTSA-N. The full InChI is InChI=1S/C21H26BrCl2NO4S/c1-13(26)29-11-15-9-16(10-19(23)25-15)30-12-17-14(8-18(22)21(17)24)6-4-2-3-5-7-20(27)28/h2,4,9-10,14,17-18,21H,3,5-8,11-12H2,1H3,(H,27,28)/t14-,17+,18?,21?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid has a molecular weight of 539.32 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91535349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).