1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid

C24H27NO4S — CID 143445305

IUPAC1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C24H27NO4S/c1-16-17(2)21(30-22-7-5-4-6-20(22)29-3)10-8-18(16)9-11-23(26)25-14-12-19(13-15-25)24(27)28/h4-11,19H,12-15H2,1-3H3,(H,27,28)/b11-9+
InChIKeyWUEDZNZDMHSSHE-PKNBQFBNSA-N
MW425.55 g/mol
LogP4.80
Rot. Bonds6

About 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 143445305) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID143445305
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C24H27NO4S/c1-16-17(2)21(30-22-7-5-4-6-20(22)29-3)10-8-18(16)9-11-23(26)25-14-12-19(13-15-25)24(27)28/h4-11,19H,12-15H2,1-3H3,(H,27,28)/b11-9+
InChIKeyWUEDZNZDMHSSHE-PKNBQFBNSA-N
XLogP4.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 10482211
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 10863197
4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid
CID 73039575
(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 59990451
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
4-[[2-[4-[(Z)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylic acid
CID 87837535
1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 154775242

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 143445305) is 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid is COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C)c1C.
What is the InChIKey of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is WUEDZNZDMHSSHE-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-16-17(2)21(30-22-7-5-4-6-20(22)29-3)10-8-18(16)9-11-23(26)25-14-12-19(13-15-25)24(27)28/h4-11,19H,12-15H2,1-3H3,(H,27,28)/b11-9+.
What are the key properties of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143445305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).