ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate

C24H22F6N2O4S — CID 59006725

IUPACethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C24H22F6N2O4S/c1-2-36-22(34)31-16-4-3-5-17(14-16)37-18-8-6-15(7-9-19(33)32-10-12-35-13-11-32)20(23(25,26)27)21(18)24(28,29)30/h3-9,14H,2,10-13H2,1H3,(H,31,34)/b9-7+
InChIKeyILLWLDPPQIIIRY-VQHVLOKHSA-N
MW548.51 g/mol
LogP6.32
Rot. Bonds6

About ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate

ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate (PubChem CID 59006725) has the molecular formula C24H22F6N2O4S and a molecular weight of 548.51 g/mol. Its IUPAC name is ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
PubChem CID59006725
Molecular FormulaC24H22F6N2O4S
Molecular Weight548.51 g/mol
Exact Mass548.12
IUPAC Nameethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C24H22F6N2O4S/c1-2-36-22(34)31-16-4-3-5-17(14-16)37-18-8-6-15(7-9-19(33)32-10-12-35-13-11-32)20(23(25,26)27)21(18)24(28,29)30/h3-9,14H,2,10-13H2,1H3,(H,31,34)/b9-7+
InChIKeyILLWLDPPQIIIRY-VQHVLOKHSA-N
XLogP6.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006905
1-butyl-3-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 59006719
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 143132142
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
[3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 162603530
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72567342
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiophene-3-sulfonamide
CID 59006861
tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 59006882
4-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]cyclohexane-1-carboxylic acid
CID 11621362

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
The IUPAC name of ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate (CID 59006725) is ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate is CCOC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1.
What is the InChIKey of ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
The InChIKey is ILLWLDPPQIIIRY-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H22F6N2O4S/c1-2-36-22(34)31-16-4-3-5-17(14-16)37-18-8-6-15(7-9-19(33)32-10-12-35-13-11-32)20(23(25,26)27)21(18)24(28,29)30/h3-9,14H,2,10-13H2,1H3,(H,31,34)/b9-7+.
What are the key properties of ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate has a molecular weight of 548.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 59006725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).