(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane

C23H35BrO4S2 — CID 143187122

IUPAC(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane
SMILESC=CC[C@H]1C(O)CC[C@@H]1/C=C/C(=O)CSc1cc(Br)c(C)s1.CC.CCCC(=O)O
InChIInChI=1S/C17H21BrO2S2.C4H8O2.C2H6/c1-3-4-14-12(6-8-16(14)20)5-7-13(19)10-21-17-9-15(18)11(2)22-17;1-2-3-4(5)6;1-2/h3,5,7,9,12,14,16,20H,1,4,6,8,10H2,2H3;2-3H2,1H3,(H,5,6);1-2H3/b7-5+;;/t12-,14+,16?;;/m0../s1
InChIKeyOKRVTEBPNYAHAI-SOKYUCITSA-N
MW519.57 g/mol
LogP6.90
Rot. Bonds9

About (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane

(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane (PubChem CID 143187122) has the molecular formula C23H35BrO4S2 and a molecular weight of 519.57 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane
PubChem CID143187122
Molecular FormulaC23H35BrO4S2
Molecular Weight519.57 g/mol
Exact Mass518.12
IUPAC Name(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane
SMILESC=CC[C@H]1C(O)CC[C@@H]1/C=C/C(=O)CSc1cc(Br)c(C)s1.CC.CCCC(=O)O
InChIInChI=1S/C17H21BrO2S2.C4H8O2.C2H6/c1-3-4-14-12(6-8-16(14)20)5-7-13(19)10-21-17-9-15(18)11(2)22-17;1-2-3-4(5)6;1-2/h3,5,7,9,12,14,16,20H,1,4,6,8,10H2,2H3;2-3H2,1H3,(H,5,6);1-2H3/b7-5+;;/t12-,14+,16?;;/m0../s1
InChIKeyOKRVTEBPNYAHAI-SOKYUCITSA-N
XLogP6.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane 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 (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane?
The IUPAC name of (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane (CID 143187122) is (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane.
What is the SMILES notation for (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane?
The canonical SMILES for (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane is C=CC[C@H]1C(O)CC[C@@H]1/C=C/C(=O)CSc1cc(Br)c(C)s1.CC.CCCC(=O)O.
What is the InChIKey of (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane?
The InChIKey is OKRVTEBPNYAHAI-SOKYUCITSA-N. The full InChI is InChI=1S/C17H21BrO2S2.C4H8O2.C2H6/c1-3-4-14-12(6-8-16(14)20)5-7-13(19)10-21-17-9-15(18)11(2)22-17;1-2-3-4(5)6;1-2/h3,5,7,9,12,14,16,20H,1,4,6,8,10H2,2H3;2-3H2,1H3,(H,5,6);1-2H3/b7-5+;;/t12-,14+,16?;;/m0../s1.
What are the key properties of (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane?
(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane has a molecular weight of 519.57 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane is sourced from PubChem (CID 143187122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).