4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide

C23H18N2O4S — CID 4227788

IUPAC4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C#N)cc1
InChIInChI=1S/C23H18N2O4S/c1-13-18(11-24)23(25-22(27)17-6-4-16(5-7-17)14(2)26)30-21(13)10-15-3-8-19-20(9-15)29-12-28-19/h3-9H,10,12H2,1-2H3,(H,25,27)
InChIKeyYKPJIRIOGYVBNF-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.70
Rot. Bonds5

About 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide

4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide (PubChem CID 4227788) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
PubChem CID4227788
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C#N)cc1
InChIInChI=1S/C23H18N2O4S/c1-13-18(11-24)23(25-22(27)17-6-4-16(5-7-17)14(2)26)30-21(13)10-15-3-8-19-20(9-15)29-12-28-19/h3-9H,10,12H2,1-2H3,(H,25,27)
InChIKeyYKPJIRIOGYVBNF-UHFFFAOYSA-N
XLogP4.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide
CID 5176146
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide
CID 5098654
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 648943
5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide
CID 23966286
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
5-(1,3-benzodioxol-5-ylmethyl)-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxamide
CID 23960532
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3287713

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide (CID 4227788) is 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide is CC(=O)c1ccc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C#N)cc1.
What is the InChIKey of 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide?
The InChIKey is YKPJIRIOGYVBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-13-18(11-24)23(25-22(27)17-6-4-16(5-7-17)14(2)26)30-21(13)10-15-3-8-19-20(9-15)29-12-28-19/h3-9H,10,12H2,1-2H3,(H,25,27).
What are the key properties of 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide?
4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide has a molecular weight of 418.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 4227788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).