S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate

C25H25F3N2O4S — CID 143453838

IUPACS-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
SMILESCCN1C(=O)CC(C)c2cc(C)c(-c3cc(/C=C(/C=O)SC(=O)NC)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H25F3N2O4S/c1-5-30-21-12-18(14(2)8-19(21)15(3)9-23(30)32)20-11-16(6-7-22(20)34-25(26,27)28)10-17(13-31)35-24(33)29-4/h6-8,10-13,15H,5,9H2,1-4H3,(H,29,33)/b17-10-
InChIKeySYEUFSYYYCNDJS-YVLHZVERSA-N
MW506.55 g/mol
LogP6.03
Rot. Bonds6

About S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate

S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate (PubChem CID 143453838) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
PubChem CID143453838
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC NameS-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
SMILESCCN1C(=O)CC(C)c2cc(C)c(-c3cc(/C=C(/C=O)SC(=O)NC)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H25F3N2O4S/c1-5-30-21-12-18(14(2)8-19(21)15(3)9-23(30)32)20-11-16(6-7-22(20)34-25(26,27)28)10-17(13-31)35-24(33)29-4/h6-8,10-13,15H,5,9H2,1-4H3,(H,29,33)/b17-10-
InChIKeySYEUFSYYYCNDJS-YVLHZVERSA-N
XLogP6.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate 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

5-((3-(1-Ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)methylene)thiazolidine-2,4-dione
CID 10289172
3-(3-(1-Isopropyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)propanoic acid
CID 16128823
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(trifluoromethyl)benzamide
CID 9907077
3-(3-(1-Ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)acrylic acid
CID 16041073
2-(3-(1-Ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)cyclopropanecarboxylic acid
CID 16128818
3-(3-(1-Isopropyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)acrylic acid
CID 16128819
3-(3-(1-Ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)propanoic acid
CID 16128820
3-(3-(1-Isopropyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(2,2,2-trifluoroethoxy)phenyl)acrylic acid
CID 16128821
3-(3-(1,4,4,6-Tetramethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)propanoic acid
CID 16128822
(E)-3-(3-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(2,2,2-trifluoroethoxy)phenyl)acrylic acid
CID 17753147
(Z)-3-(3-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)acrylic acid
CID 44442494
3-(3-(1-Ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl)-2-methylacrylic acid
CID 44442497

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
The IUPAC name of S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate (CID 143453838) is S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate.
What is the SMILES notation for S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
The canonical SMILES for S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate is CCN1C(=O)CC(C)c2cc(C)c(-c3cc(/C=C(/C=O)SC(=O)NC)ccc3OC(F)(F)F)cc21.
What is the InChIKey of S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
The InChIKey is SYEUFSYYYCNDJS-YVLHZVERSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-5-30-21-12-18(14(2)8-19(21)15(3)9-23(30)32)20-11-16(6-7-22(20)34-25(26,27)28)10-17(13-31)35-24(33)29-4/h6-8,10-13,15H,5,9H2,1-4H3,(H,29,33)/b17-10-.
What are the key properties of S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate has a molecular weight of 506.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate is sourced from PubChem (CID 143453838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).