2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C17H26N2O3S — CID 28865757

IUPAC2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCCCN(CC)CC(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C17H26N2O3S/c1-3-5-10-19(4-2)11-14(20)18-16-15(17(21)22)12-8-6-7-9-13(12)23-16/h3-11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyXEDRYKSQHFQVHH-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.39
Rot. Bonds8

About 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 28865757) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID28865757
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCCCN(CC)CC(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C17H26N2O3S/c1-3-5-10-19(4-2)11-14(20)18-16-15(17(21)22)12-8-6-7-9-13(12)23-16/h3-11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyXEDRYKSQHFQVHH-UHFFFAOYSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865703
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28865616
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866070
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9433139
2-[[2-[butyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 31477908
ethyl 2-[[2-[butyl(ethyl)amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792070
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43031216
2-(hexanoylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68743533
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 28865757) is 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CCCCN(CC)CC(=O)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is XEDRYKSQHFQVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-5-10-19(4-2)11-14(20)18-16-15(17(21)22)12-8-6-7-9-13(12)23-16/h3-11H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 28865757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).