(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

C24H25NOS — CID 39368809

IUPAC(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C[C@@H](Nc2ccccc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H25NOS/c1-3-18-9-11-20(12-10-18)24(26)17-23(25-21-7-5-4-6-8-21)19-13-15-22(27-2)16-14-19/h4-16,23,25H,3,17H2,1-2H3/t23-/m1/s1
InChIKeyCAAWTXPNXYIZEN-HSZRJFAPSA-N
MW375.54 g/mol
LogP6.40
Rot. Bonds8

About (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 39368809) has the molecular formula C24H25NOS and a molecular weight of 375.54 g/mol. Its IUPAC name is (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
PubChem CID39368809
Molecular FormulaC24H25NOS
Molecular Weight375.54 g/mol
Exact Mass375.17
IUPAC Name(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C[C@@H](Nc2ccccc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H25NOS/c1-3-18-9-11-20(12-10-18)24(26)17-23(25-21-7-5-4-6-8-21)19-13-15-22(27-2)16-14-19/h4-16,23,25H,3,17H2,1-2H3/t23-/m1/s1
InChIKeyCAAWTXPNXYIZEN-HSZRJFAPSA-N
XLogP6.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (CID 39368809) is (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is CCc1ccc(C(=O)C[C@@H](Nc2ccccc2)c2ccc(SC)cc2)cc1.
What is the InChIKey of (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is CAAWTXPNXYIZEN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25NOS/c1-3-18-9-11-20(12-10-18)24(26)17-23(25-21-7-5-4-6-8-21)19-13-15-22(27-2)16-14-19/h4-16,23,25H,3,17H2,1-2H3/t23-/m1/s1.
What are the key properties of (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 375.54 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 39368809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).