2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C16H24N2O3S — CID 28866070

IUPAC2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCCN(CC(=O)Nc1sc2c(c1C(=O)O)CCC2)C(C)(C)C
InChIInChI=1S/C16H24N2O3S/c1-5-18(16(2,3)4)9-12(19)17-14-13(15(20)21)10-7-6-8-11(10)22-14/h5-9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyYZIQPZRMIMKAQF-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.99
Rot. Bonds5

About 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 28866070) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID28866070
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCCN(CC(=O)Nc1sc2c(c1C(=O)O)CCC2)C(C)(C)C
InChIInChI=1S/C16H24N2O3S/c1-5-18(16(2,3)4)9-12(19)17-14-13(15(20)21)10-7-6-8-11(10)22-14/h5-9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyYZIQPZRMIMKAQF-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865757
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-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 62677242
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
2-[[2-[benzyl(propan-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866136
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83136701
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-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 28866070) is 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is CCN(CC(=O)Nc1sc2c(c1C(=O)O)CCC2)C(C)(C)C.
What is the InChIKey of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is YZIQPZRMIMKAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-5-18(16(2,3)4)9-12(19)17-14-13(15(20)21)10-7-6-8-11(10)22-14/h5-9H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 324.45 g/mol, XLogP of 2.99, 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 28866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).