(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C29H31Cl2N3O4S — CID 10769686

IUPAC(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1)NCCCN1CCCC1=O
InChIInChI=1S/C29H31Cl2N3O4S/c30-23-7-9-26(24(31)20-23)39-25-8-4-21(19-22(25)6-11-29(37)34-15-17-38-18-16-34)5-10-27(35)32-12-2-14-33-13-1-3-28(33)36/h4-11,19-20H,1-3,12-18H2,(H,32,35)/b10-5+,11-6+
InChIKeyRKUGUAIDXUGAHD-YOYBCKCWSA-N
MW588.56 g/mol
LogP5.16
Rot. Bonds10

About (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 10769686) has the molecular formula C29H31Cl2N3O4S and a molecular weight of 588.56 g/mol. Its IUPAC name is (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID10769686
Molecular FormulaC29H31Cl2N3O4S
Molecular Weight588.56 g/mol
Exact Mass587.14
IUPAC Name(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1)NCCCN1CCCC1=O
InChIInChI=1S/C29H31Cl2N3O4S/c30-23-7-9-26(24(31)20-23)39-25-8-4-21(19-22(25)6-11-29(37)34-15-17-38-18-16-34)5-10-27(35)32-12-2-14-33-13-1-3-28(33)36/h4-11,19-20H,1-3,12-18H2,(H,32,35)/b10-5+,11-6+
InChIKeyRKUGUAIDXUGAHD-YOYBCKCWSA-N
XLogP5.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 10769686) is (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is RKUGUAIDXUGAHD-YOYBCKCWSA-N. The full InChI is InChI=1S/C29H31Cl2N3O4S/c30-23-7-9-26(24(31)20-23)39-25-8-4-21(19-22(25)6-11-29(37)34-15-17-38-18-16-34)5-10-27(35)32-12-2-14-33-13-1-3-28(33)36/h4-11,19-20H,1-3,12-18H2,(H,32,35)/b10-5+,11-6+.
What are the key properties of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 588.56 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 10769686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).