N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C26H20F3NO4S — CID 54680218

IUPACN-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(=CNC(=O)c2sc3ccc(C(F)(F)F)cc3c2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H20F3NO4S/c1-33-18-8-3-15(4-9-18)21(16-5-10-19(34-2)11-6-16)14-30-25(32)24-23(31)20-13-17(26(27,28)29)7-12-22(20)35-24/h3-14,31H,1-2H3,(H,30,32)
InChIKeyUXUQTBKQKIREAG-UHFFFAOYSA-N
MW499.51 g/mol
LogP6.46
Rot. Bonds6

About N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 54680218) has the molecular formula C26H20F3NO4S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID54680218
Molecular FormulaC26H20F3NO4S
Molecular Weight499.51 g/mol
Exact Mass499.11
IUPAC NameN-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(=CNC(=O)c2sc3ccc(C(F)(F)F)cc3c2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H20F3NO4S/c1-33-18-8-3-15(4-9-18)21(16-5-10-19(34-2)11-6-16)14-30-25(32)24-23(31)20-13-17(26(27,28)29)7-12-22(20)35-24/h3-14,31H,1-2H3,(H,30,32)
InChIKeyUXUQTBKQKIREAG-UHFFFAOYSA-N
XLogP6.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 90142347
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
3-hydroxy-N,N-bis[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 54680215
N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-(trifluoromethyl)benzamide
CID 137072479
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 54680218) is N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is COc1ccc(C(=CNC(=O)c2sc3ccc(C(F)(F)F)cc3c2O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is UXUQTBKQKIREAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4S/c1-33-18-8-3-15(4-9-18)21(16-5-10-19(34-2)11-6-16)14-30-25(32)24-23(31)20-13-17(26(27,28)29)7-12-22(20)35-24/h3-14,31H,1-2H3,(H,30,32).
What are the key properties of N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54680218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).