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

C20H19ClO2S — CID 58509742

IUPAC(1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C20H19ClO2S/c1-2-11-3-4-12(16-7-8-17(21)24-16)10-15(11)18-19(22)13-5-6-14(9-13)20(18)23/h3-4,7-8,10,13-14,22H,2,5-6,9H2,1H3/t13-,14+/m1/s1
InChIKeyQFJILBCTRQGRTE-KGLIPLIRSA-N
MW358.89 g/mol
LogP5.90
Rot. Bonds3

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

(1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509742) has the molecular formula C20H19ClO2S and a molecular weight of 358.89 g/mol. Its IUPAC name is (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509742
Molecular FormulaC20H19ClO2S
Molecular Weight358.89 g/mol
Exact Mass358.08
IUPAC Name(1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C20H19ClO2S/c1-2-11-3-4-12(16-7-8-17(21)24-16)10-15(11)18-19(22)13-5-6-14(9-13)20(18)23/h3-4,7-8,10,13-14,22H,2,5-6,9H2,1H3/t13-,14+/m1/s1
InChIKeyQFJILBCTRQGRTE-KGLIPLIRSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.90
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-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509742) is (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QFJILBCTRQGRTE-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H19ClO2S/c1-2-11-3-4-12(16-7-8-17(21)24-16)10-15(11)18-19(22)13-5-6-14(9-13)20(18)23/h3-4,7-8,10,13-14,22H,2,5-6,9H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 358.89 g/mol, XLogP of 5.90, 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-(5-chlorothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).