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

C30H28N2O6S — CID 169229678

IUPACN-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CCOCCOc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)sc2c1
InChIInChI=1S/C30H28N2O6S/c1-3-10-35-11-12-36-23-8-5-20-16-28(39-27(20)18-23)30(34)32-24-17-22(7-4-19(24)2)31-29(33)21-6-9-25-26(15-21)38-14-13-37-25/h3-9,15-18H,1,10-14H2,2H3,(H,31,33)(H,32,34)
InChIKeyNSLLMXBRADFVPE-UHFFFAOYSA-N
MW544.63 g/mol
LogP6.07
Rot. Bonds10

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

N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 169229678) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID169229678
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC NameN-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CCOCCOc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)sc2c1
InChIInChI=1S/C30H28N2O6S/c1-3-10-35-11-12-36-23-8-5-20-16-28(39-27(20)18-23)30(34)32-24-17-22(7-4-19(24)2)31-29(33)21-6-9-25-26(15-21)38-14-13-37-25/h3-9,15-18H,1,10-14H2,2H3,(H,31,33)(H,32,34)
InChIKeyNSLLMXBRADFVPE-UHFFFAOYSA-N
XLogP6.07
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229445
N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229512
N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617165
N-(5-acetamido-2-methylphenyl)-4-prop-2-enoxybenzamide
CID 46463696
CID 169229549
CID 169229549
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 169229482
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
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26852105
N-(3,4-dimethylphenyl)-4-prop-2-enoxybenzamide
CID 4778952

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 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) is N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-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-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C=CCOCCOc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)sc2c1.
What is the InChIKey of N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is NSLLMXBRADFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-3-10-35-11-12-36-23-8-5-20-16-28(39-27(20)18-23)30(34)32-24-17-22(7-4-19(24)2)31-29(33)21-6-9-25-26(15-21)38-14-13-37-25/h3-9,15-18H,1,10-14H2,2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[6-(2-prop-2-enoxyethoxy)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 169229678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).