(4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid

C15H13BrO2S — CID 139221782

IUPAC(4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid
SMILESC[C@]1(C(=O)O)Cc2scc(Br)c2[C@H]1c1ccccc1
InChIInChI=1S/C15H13BrO2S/c1-15(14(17)18)7-11-12(10(16)8-19-11)13(15)9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyKWYDJVPDNVCOTK-HIFRSBDPSA-N
MW337.24 g/mol
LogP4.29
Rot. Bonds2

About (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid

(4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid (PubChem CID 139221782) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid
PubChem CID139221782
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name(4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid
SMILESC[C@]1(C(=O)O)Cc2scc(Br)c2[C@H]1c1ccccc1
InChIInChI=1S/C15H13BrO2S/c1-15(14(17)18)7-11-12(10(16)8-19-11)13(15)9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyKWYDJVPDNVCOTK-HIFRSBDPSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid?
The IUPAC name of (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid (CID 139221782) is (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid.
What is the SMILES notation for (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid?
The canonical SMILES for (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid is C[C@]1(C(=O)O)Cc2scc(Br)c2[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid?
The InChIKey is KWYDJVPDNVCOTK-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H13BrO2S/c1-15(14(17)18)7-11-12(10(16)8-19-11)13(15)9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,17,18)/t13-,15+/m1/s1.
What are the key properties of (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid?
(4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid has a molecular weight of 337.24 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-bromo-5-methyl-4-phenyl-4,6-dihydrocyclopenta[b]thiophene-5-carboxylic acid is sourced from PubChem (CID 139221782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).