2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C13H17NO3S — CID 3603774

IUPAC2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17)8-4-3-5-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBEGPYKGGTXNTLY-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.92
Rot. Bonds4

About 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 3603774) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID3603774
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17)8-4-3-5-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBEGPYKGGTXNTLY-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
CID 3851375
3-methyl-N-[3-(morpholine-4-carbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]butanamide
CID 23796833
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 115949213
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-[benzyl(propan-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866136
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866070
2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182
2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83136701
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 3603774) is 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is CC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCC2.
What is the InChIKey of 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is BEGPYKGGTXNTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17)8-4-3-5-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 3603774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).