N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide

C17H17NO4S — CID 31483328

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)sc1C
InChIInChI=1S/C17H17NO4S/c1-4-11-5-16(23-10(11)3)17(20)18-13-7-15-14(21-8-22-15)6-12(13)9(2)19/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyFLMDLAATBUKNFE-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.80
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide (PubChem CID 31483328) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide
PubChem CID31483328
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)sc1C
InChIInChI=1S/C17H17NO4S/c1-4-11-5-16(23-10(11)3)17(20)18-13-7-15-14(21-8-22-15)6-12(13)9(2)19/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyFLMDLAATBUKNFE-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418988
N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 25492339
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 8832095
N-(2,5-dimethylphenyl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 26909368
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 55363635
4-ethyl-5-methyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 26085892

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide (CID 31483328) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide is CCc1cc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)sc1C.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide?
The InChIKey is FLMDLAATBUKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-4-11-5-16(23-10(11)3)17(20)18-13-7-15-14(21-8-22-15)6-12(13)9(2)19/h5-7H,4,8H2,1-3H3,(H,18,20).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 31483328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).