1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

C25H26Cl2N2O3S — CID 22498428

IUPAC1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
SMILESC=C(C(=O)N1CCCC1)c1ccc(Sc2cccc(N3CCC(C(=O)O)CC3)c2)c(Cl)c1Cl
InChIInChI=1S/C25H26Cl2N2O3S/c1-16(24(30)29-11-2-3-12-29)20-7-8-21(23(27)22(20)26)33-19-6-4-5-18(15-19)28-13-9-17(10-14-28)25(31)32/h4-8,15,17H,1-3,9-14H2,(H,31,32)
InChIKeyPSSUJSZCOCGUCW-UHFFFAOYSA-N
MW505.47 g/mol
LogP6.08
Rot. Bonds6

About 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (PubChem CID 22498428) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
PubChem CID22498428
Molecular FormulaC25H26Cl2N2O3S
Molecular Weight505.47 g/mol
Exact Mass504.10
IUPAC Name1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
SMILESC=C(C(=O)N1CCCC1)c1ccc(Sc2cccc(N3CCC(C(=O)O)CC3)c2)c(Cl)c1Cl
InChIInChI=1S/C25H26Cl2N2O3S/c1-16(24(30)29-11-2-3-12-29)20-7-8-21(23(27)22(20)26)33-19-6-4-5-18(15-19)28-13-9-17(10-14-28)25(31)32/h4-8,15,17H,1-3,9-14H2,(H,31,32)
InChIKeyPSSUJSZCOCGUCW-UHFFFAOYSA-N
XLogP6.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 56.08
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-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 22498400
1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid
CID 20765573
1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 163799972
1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 20765554
2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
CID 22498576
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319
1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 22498421
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid
CID 20765588
1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 22498233
1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 87973604
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (CID 22498428) is 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is C=C(C(=O)N1CCCC1)c1ccc(Sc2cccc(N3CCC(C(=O)O)CC3)c2)c(Cl)c1Cl.
What is the InChIKey of 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?
The InChIKey is PSSUJSZCOCGUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-16(24(30)29-11-2-3-12-29)20-7-8-21(23(27)22(20)26)33-19-6-4-5-18(15-19)28-13-9-17(10-14-28)25(31)32/h4-8,15,17H,1-3,9-14H2,(H,31,32).
What are the key properties of 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?
1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid has a molecular weight of 505.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).