ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate

C22H18F3N3O4S2 — CID 19687594

IUPACethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H18F3N3O4S2/c1-2-32-20(29)16-12-15(10-13-6-4-3-5-7-13)34-19(16)27-21(33)26-18-9-8-14(28(30)31)11-17(18)22(23,24)25/h3-9,11-12H,2,10H2,1H3,(H2,26,27,33)
InChIKeyINDYGWPYQOHMRX-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.25
Rot. Bonds7

About ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19687594) has the molecular formula C22H18F3N3O4S2 and a molecular weight of 509.53 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19687594
Molecular FormulaC22H18F3N3O4S2
Molecular Weight509.53 g/mol
Exact Mass509.07
IUPAC Nameethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H18F3N3O4S2/c1-2-32-20(29)16-12-15(10-13-6-4-3-5-7-13)34-19(16)27-21(33)26-18-9-8-14(28(30)31)11-17(18)22(23,24)25/h3-9,11-12H,2,10H2,1H3,(H2,26,27,33)
InChIKeyINDYGWPYQOHMRX-UHFFFAOYSA-N
XLogP6.25
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate 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

ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676081
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678796
methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678377
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
CID 19650384
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate (CID 19687594) is ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is INDYGWPYQOHMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S2/c1-2-32-20(29)16-12-15(10-13-6-4-3-5-7-13)34-19(16)27-21(33)26-18-9-8-14(28(30)31)11-17(18)22(23,24)25/h3-9,11-12H,2,10H2,1H3,(H2,26,27,33).
What are the key properties of ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19687594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).