(5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C21H18O2S — CID 42628091

IUPAC(5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H18O2S/c1-23-19-8-6-14(7-9-19)16-10-17(12-18(22)11-16)21-13-15-4-2-3-5-20(15)24-21/h2-9,12-13,16H,10-11H2,1H3/t16-/m1/s1
InChIKeySCTAAVDUCQAFSZ-MRXNPFEDSA-N
MW334.44 g/mol
LogP5.44
Rot. Bonds3

About (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

(5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 42628091) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID42628091
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name(5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H18O2S/c1-23-19-8-6-14(7-9-19)16-10-17(12-18(22)11-16)21-13-15-4-2-3-5-20(15)24-21/h2-9,12-13,16H,10-11H2,1H3/t16-/m1/s1
InChIKeySCTAAVDUCQAFSZ-MRXNPFEDSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 42628091) is (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4s3)C2)cc1.
What is the InChIKey of (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is SCTAAVDUCQAFSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18O2S/c1-23-19-8-6-14(7-9-19)16-10-17(12-18(22)11-16)21-13-15-4-2-3-5-20(15)24-21/h2-9,12-13,16H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 334.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(1-benzothiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).