2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid

C25H27Cl2N3O4S — CID 20765588

IUPAC2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1
InChIInChI=1S/C25H27Cl2N3O4S/c26-24-18(5-7-22(31)30-12-14-34-15-13-30)4-6-21(25(24)27)35-20-3-1-2-19(16-20)29-10-8-28(9-11-29)17-23(32)33/h1-7,16H,8-15,17H2,(H,32,33)/b7-5+
InChIKeyMSTNZPTWBFAMMW-FNORWQNLSA-N
MW536.48 g/mol
LogP4.22
Rot. Bonds7

About 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid

2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid (PubChem CID 20765588) has the molecular formula C25H27Cl2N3O4S and a molecular weight of 536.48 g/mol. Its IUPAC name is 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid
PubChem CID20765588
Molecular FormulaC25H27Cl2N3O4S
Molecular Weight536.48 g/mol
Exact Mass535.11
IUPAC Name2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1
InChIInChI=1S/C25H27Cl2N3O4S/c26-24-18(5-7-22(31)30-12-14-34-15-13-30)4-6-21(25(24)27)35-20-3-1-2-19(16-20)29-10-8-28(9-11-29)17-23(32)33/h1-7,16H,8-15,17H2,(H,32,33)/b7-5+
InChIKeyMSTNZPTWBFAMMW-FNORWQNLSA-N
XLogP4.22
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 70151403
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
(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 59006728
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
3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 69450712
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
4-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]cyclohexane-1-carboxylic acid
CID 11621362
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1.
What is the InChIKey of 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid?
The InChIKey is MSTNZPTWBFAMMW-FNORWQNLSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4S/c26-24-18(5-7-22(31)30-12-14-34-15-13-30)4-6-21(25(24)27)35-20-3-1-2-19(16-20)29-10-8-28(9-11-29)17-23(32)33/h1-7,16H,8-15,17H2,(H,32,33)/b7-5+.
What are the key properties of 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid?
2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid has a molecular weight of 536.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 20765588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).