(1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C20H19BrO2S — CID 58509664

IUPAC(1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cc(Br)cs2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C20H19BrO2S/c1-2-11-3-4-12(17-9-15(21)10-24-17)8-16(11)18-19(22)13-5-6-14(7-13)20(18)23/h3-4,8-10,13-14,22H,2,5-7H2,1H3/t13-,14+/m1/s1
InChIKeyMZYBGBHKOBJGTG-KGLIPLIRSA-N
MW403.34 g/mol
LogP6.01
Rot. Bonds3

About (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509664) has the molecular formula C20H19BrO2S and a molecular weight of 403.34 g/mol. Its IUPAC name is (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509664
Molecular FormulaC20H19BrO2S
Molecular Weight403.34 g/mol
Exact Mass402.03
IUPAC Name(1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cc(Br)cs2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C20H19BrO2S/c1-2-11-3-4-12(17-9-15(21)10-24-17)8-16(11)18-19(22)13-5-6-14(7-13)20(18)23/h3-4,8-10,13-14,22H,2,5-7H2,1H3/t13-,14+/m1/s1
InChIKeyMZYBGBHKOBJGTG-KGLIPLIRSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509664) is (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2cc(Br)cs2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is MZYBGBHKOBJGTG-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H19BrO2S/c1-2-11-3-4-12(17-9-15(21)10-24-17)8-16(11)18-19(22)13-5-6-14(7-13)20(18)23/h3-4,8-10,13-14,22H,2,5-7H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 403.34 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(4-bromothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).