2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid

C20H27BrO4S3 — CID 58806866

IUPAC2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid
SMILESCc1sc(CC[C@H](O)/C=C/[C@H]2CCC(O)[C@@H]2S/C=C\CSCC(=O)O)cc1Br
InChIInChI=1S/C20H27BrO4S3/c1-13-17(21)11-16(28-13)7-6-15(22)5-3-14-4-8-18(23)20(14)27-10-2-9-26-12-19(24)25/h2-3,5,10-11,14-15,18,20,22-23H,4,6-9,12H2,1H3,(H,24,25)/b5-3+,10-2-/t14-,15+,18?,20+/m0/s1
InChIKeyUFOWQZRWXMUFQI-ZFJROGRMSA-N
MW507.54 g/mol
LogP4.87
Rot. Bonds11

About 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid

2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid (PubChem CID 58806866) has the molecular formula C20H27BrO4S3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid
PubChem CID58806866
Molecular FormulaC20H27BrO4S3
Molecular Weight507.54 g/mol
Exact Mass506.03
IUPAC Name2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid
SMILESCc1sc(CC[C@H](O)/C=C/[C@H]2CCC(O)[C@@H]2S/C=C\CSCC(=O)O)cc1Br
InChIInChI=1S/C20H27BrO4S3/c1-13-17(21)11-16(28-13)7-6-15(22)5-3-14-4-8-18(23)20(14)27-10-2-9-26-12-19(24)25/h2-3,5,10-11,14-15,18,20,22-23H,4,6-9,12H2,1H3,(H,24,25)/b5-3+,10-2-/t14-,15+,18?,20+/m0/s1
InChIKeyUFOWQZRWXMUFQI-ZFJROGRMSA-N
XLogP4.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid (CID 58806866) is 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid is Cc1sc(CC[C@H](O)/C=C/[C@H]2CCC(O)[C@@H]2S/C=C\CSCC(=O)O)cc1Br.
What is the InChIKey of 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid?
The InChIKey is UFOWQZRWXMUFQI-ZFJROGRMSA-N. The full InChI is InChI=1S/C20H27BrO4S3/c1-13-17(21)11-16(28-13)7-6-15(22)5-3-14-4-8-18(23)20(14)27-10-2-9-26-12-19(24)25/h2-3,5,10-11,14-15,18,20,22-23H,4,6-9,12H2,1H3,(H,24,25)/b5-3+,10-2-/t14-,15+,18?,20+/m0/s1.
What are the key properties of 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid?
2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid has a molecular weight of 507.54 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid is sourced from PubChem (CID 58806866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).