methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate

C26H24F3N3O5S2 — CID 142973575

IUPACmethyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate
SMILESCOC(=O)c1ccc(NC(=S)NCC/C(C)=C(\C)c2csc(-c3ccc(C(F)(F)F)cc3)c2O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24F3N3O5S2/c1-14(10-11-30-25(38)31-18-8-9-19(24(34)37-3)21(12-18)32(35)36)15(2)20-13-39-23(22(20)33)16-4-6-17(7-5-16)26(27,28)29/h4-9,12-13,33H,10-11H2,1-3H3,(H2,30,31,38)/b15-14+
InChIKeyRTOCEPINXRODEF-CCEZHUSRSA-N
MW579.62 g/mol
LogP7.00
Rot. Bonds8

About methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate

methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate (PubChem CID 142973575) has the molecular formula C26H24F3N3O5S2 and a molecular weight of 579.62 g/mol. Its IUPAC name is methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate
PubChem CID142973575
Molecular FormulaC26H24F3N3O5S2
Molecular Weight579.62 g/mol
Exact Mass579.11
IUPAC Namemethyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate
SMILESCOC(=O)c1ccc(NC(=S)NCC/C(C)=C(\C)c2csc(-c3ccc(C(F)(F)F)cc3)c2O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24F3N3O5S2/c1-14(10-11-30-25(38)31-18-8-9-19(24(34)37-3)21(12-18)32(35)36)15(2)20-13-39-23(22(20)33)16-4-6-17(7-5-16)26(27,28)29/h4-9,12-13,33H,10-11H2,1-3H3,(H2,30,31,38)/b15-14+
InChIKeyRTOCEPINXRODEF-CCEZHUSRSA-N
XLogP7.00
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate
CID 142755009
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate;methyl 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 172951992
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941413
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide
CID 58209774

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate?
The IUPAC name of methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate (CID 142973575) is methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate is COC(=O)c1ccc(NC(=S)NCC/C(C)=C(\C)c2csc(-c3ccc(C(F)(F)F)cc3)c2O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate?
The InChIKey is RTOCEPINXRODEF-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H24F3N3O5S2/c1-14(10-11-30-25(38)31-18-8-9-19(24(34)37-3)21(12-18)32(35)36)15(2)20-13-39-23(22(20)33)16-4-6-17(7-5-16)26(27,28)29/h4-9,12-13,33H,10-11H2,1-3H3,(H2,30,31,38)/b15-14+.
What are the key properties of methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate?
methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate has a molecular weight of 579.62 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-4-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]-3-methylpent-3-enyl]carbamothioylamino]-2-nitrobenzoate is sourced from PubChem (CID 142973575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).