5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide

C16H15NO4S — CID 18116239

IUPAC5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H15NO4S/c1-10(18)14-5-6-15(22-14)16(19)17(2)8-11-3-4-12-13(7-11)21-9-20-12/h3-7H,8-9H2,1-2H3
InChIKeyLEFFDHGIPUPPFO-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.95
Rot. Bonds4

About 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide

5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide (PubChem CID 18116239) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
PubChem CID18116239
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H15NO4S/c1-10(18)14-5-6-15(22-14)16(19)17(2)8-11-3-4-12-13(7-11)21-9-20-12/h3-7H,8-9H2,1-2H3
InChIKeyLEFFDHGIPUPPFO-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 50966435
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143239
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 39628059
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide (CID 18116239) is 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide is CC(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide?
The InChIKey is LEFFDHGIPUPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-10(18)14-5-6-15(22-14)16(19)17(2)8-11-3-4-12-13(7-11)21-9-20-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide?
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 18116239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).