(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one

C23H29NO2S — CID 42628514

IUPAC(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
SMILESCOc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C23H29NO2S/c1-18-8-13-23(25)24(15-14-18)20(16-19-6-4-3-5-7-19)17-27-22-11-9-21(26-2)10-12-22/h3-7,9-12,18,20H,8,13-17H2,1-2H3/t18-,20?/m0/s1
InChIKeyZHVNJEZNKHXEEM-LROBGIAVSA-N
MW383.56 g/mol
LogP5.05
Rot. Bonds7

About (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one

(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one (PubChem CID 42628514) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
PubChem CID42628514
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
SMILESCOc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C23H29NO2S/c1-18-8-13-23(25)24(15-14-18)20(16-19-6-4-3-5-7-19)17-27-22-11-9-21(26-2)10-12-22/h3-7,9-12,18,20H,8,13-17H2,1-2H3/t18-,20?/m0/s1
InChIKeyZHVNJEZNKHXEEM-LROBGIAVSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
The IUPAC name of (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one (CID 42628514) is (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one.
What is the SMILES notation for (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
The canonical SMILES for (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one is COc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1.
What is the InChIKey of (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
The InChIKey is ZHVNJEZNKHXEEM-LROBGIAVSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-18-8-13-23(25)24(15-14-18)20(16-19-6-4-3-5-7-19)17-27-22-11-9-21(26-2)10-12-22/h3-7,9-12,18,20H,8,13-17H2,1-2H3/t18-,20?/m0/s1.
What are the key properties of (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one has a molecular weight of 383.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one is sourced from PubChem (CID 42628514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).