2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide

C22H20N2O4S — CID 55571557

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)Cc2ccc3c(c2)OCCO3)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-13-19(15-5-3-2-4-6-15)20(21(23)26)22(29-13)24-18(25)12-14-7-8-16-17(11-14)28-10-9-27-16/h2-8,11H,9-10,12H2,1H3,(H2,23,26)(H,24,25)
InChIKeyNHYQHHIFCSAXJU-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.77
Rot. Bonds5

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 55571557) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID55571557
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)Cc2ccc3c(c2)OCCO3)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-13-19(15-5-3-2-4-6-15)20(21(23)26)22(29-13)24-18(25)12-14-7-8-16-17(11-14)28-10-9-27-16/h2-8,11H,9-10,12H2,1H3,(H2,23,26)(H,24,25)
InChIKeyNHYQHHIFCSAXJU-UHFFFAOYSA-N
XLogP3.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571676
4,5-dimethyl-2-[(2-naphthalen-2-ylacetyl)amino]thiophene-3-carboxamide
CID 46926709
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571886
2-[(5-bromothiophene-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572335
N-[3-(1-aminoethenyl)thiophen-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 70219715
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
methyl 5-acetyl-2-[2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55572675
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-methylfuran-3-carboxamide
CID 1245726
trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 995599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide (CID 55571557) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide is Cc1sc(NC(=O)Cc2ccc3c(c2)OCCO3)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is NHYQHHIFCSAXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13-19(15-5-3-2-4-6-15)20(21(23)26)22(29-13)24-18(25)12-14-7-8-16-17(11-14)28-10-9-27-16/h2-8,11H,9-10,12H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 55571557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).