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

C17H26N2O3S — CID 28865703

IUPAC2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCN(CC(=O)Nc1sc2c(c1C(=O)O)CCCC2)C(C)(C)C
InChIInChI=1S/C17H26N2O3S/c1-5-19(17(2,3)4)10-13(20)18-15-14(16(21)22)11-8-6-7-9-12(11)23-15/h5-10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeySMSLQPGXGARQHT-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.38
Rot. Bonds5

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

2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 28865703) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID28865703
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCN(CC(=O)Nc1sc2c(c1C(=O)O)CCCC2)C(C)(C)C
InChIInChI=1S/C17H26N2O3S/c1-5-19(17(2,3)4)10-13(20)18-15-14(16(21)22)11-8-6-7-9-12(11)23-15/h5-10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeySMSLQPGXGARQHT-UHFFFAOYSA-N
XLogP3.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[tert-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866070
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865757
2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 62677242
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 115949213
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859104
2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9433139

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 28865703) is 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CCN(CC(=O)Nc1sc2c(c1C(=O)O)CCCC2)C(C)(C)C.
What is the InChIKey of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is SMSLQPGXGARQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-5-19(17(2,3)4)10-13(20)18-15-14(16(21)22)11-8-6-7-9-12(11)23-15/h5-10H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[[2-[tert-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 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 28865703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).