N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide

C23H33NO3S — CID 11258194

IUPACN-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide
SMILESCCCCN(CCC)C(=O)Cc1c(C(=O)C(C)(C)C)sc2ccc(OC)cc12
InChIInChI=1S/C23H33NO3S/c1-7-9-13-24(12-8-2)20(25)15-18-17-14-16(27-6)10-11-19(17)28-21(18)22(26)23(3,4)5/h10-11,14H,7-9,12-13,15H2,1-6H3
InChIKeyUOQARRAEPZLUTO-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.72
Rot. Bonds9

About N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide

N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide (PubChem CID 11258194) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide.

Molecular Properties

Compound NameN-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide
PubChem CID11258194
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC NameN-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide
SMILESCCCCN(CCC)C(=O)Cc1c(C(=O)C(C)(C)C)sc2ccc(OC)cc12
InChIInChI=1S/C23H33NO3S/c1-7-9-13-24(12-8-2)20(25)15-18-17-14-16(27-6)10-11-19(17)28-21(18)22(26)23(3,4)5/h10-11,14H,7-9,12-13,15H2,1-6H3
InChIKeyUOQARRAEPZLUTO-UHFFFAOYSA-N
XLogP5.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide?
The IUPAC name of N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide (CID 11258194) is N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide.
What is the SMILES notation for N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide?
The canonical SMILES for N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide is CCCCN(CCC)C(=O)Cc1c(C(=O)C(C)(C)C)sc2ccc(OC)cc12.
What is the InChIKey of N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide?
The InChIKey is UOQARRAEPZLUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-7-9-13-24(12-8-2)20(25)15-18-17-14-16(27-6)10-11-19(17)28-21(18)22(26)23(3,4)5/h10-11,14H,7-9,12-13,15H2,1-6H3.
What are the key properties of N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide?
N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide has a molecular weight of 403.59 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-N-propylacetamide is sourced from PubChem (CID 11258194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).