N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H19F3N2O4S — CID 169229445

IUPACN-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C26H19F3N2O4S/c1-14-2-6-18(30-24(32)16-4-7-20-21(10-16)35-9-8-34-20)13-19(14)31-25(33)23-11-15-3-5-17(26(27,28)29)12-22(15)36-23/h2-7,10-13H,8-9H2,1H3,(H,30,32)(H,31,33)
InChIKeyYSLTXSDGOQUTFH-UHFFFAOYSA-N
MW512.51 g/mol
LogP6.50
Rot. Bonds4

About N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 169229445) has the molecular formula C26H19F3N2O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID169229445
Molecular FormulaC26H19F3N2O4S
Molecular Weight512.51 g/mol
Exact Mass512.10
IUPAC NameN-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C26H19F3N2O4S/c1-14-2-6-18(30-24(32)16-4-7-20-21(10-16)35-9-8-34-20)13-19(14)31-25(33)23-11-15-3-5-17(26(27,28)29)12-22(15)36-23/h2-7,10-13H,8-9H2,1H3,(H,30,32)(H,31,33)
InChIKeyYSLTXSDGOQUTFH-UHFFFAOYSA-N
XLogP6.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229512
N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229678
N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 170162067
CID 169229549
CID 169229549
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332
5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
CID 169229641
6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 169229503
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 169229623
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977921
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 51152139

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 169229445) is N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YSLTXSDGOQUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O4S/c1-14-2-6-18(30-24(32)16-4-7-20-21(10-16)35-9-8-34-20)13-19(14)31-25(33)23-11-15-3-5-17(26(27,28)29)12-22(15)36-23/h2-7,10-13H,8-9H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 169229445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).