2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C14H18NO3S- — CID 2080991

IUPAC2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCC(CC)C(=O)Nc1sc2c(c1C(=O)[O-])CCC2
InChIInChI=1S/C14H19NO3S/c1-3-8(4-2)12(16)15-13-11(14(17)18)9-6-5-7-10(9)19-13/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1
InChIKeyURHNXJISIWKBJE-UHFFFAOYSA-M
MW280.37 g/mol
LogP1.98
Rot. Bonds5

About 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2080991) has the molecular formula C14H18NO3S- and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2080991
Molecular FormulaC14H18NO3S-
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCC(CC)C(=O)Nc1sc2c(c1C(=O)[O-])CCC2
InChIInChI=1S/C14H19NO3S/c1-3-8(4-2)12(16)15-13-11(14(17)18)9-6-5-7-10(9)19-13/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1
InChIKeyURHNXJISIWKBJE-UHFFFAOYSA-M
XLogP1.98
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188
6-acetyl-2-(2-ethylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861124
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40579383
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585
2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
2-[(2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293700
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 28866161
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293692
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28865796
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4740471

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2080991) is 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCC(CC)C(=O)Nc1sc2c(c1C(=O)[O-])CCC2.
What is the InChIKey of 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is URHNXJISIWKBJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO3S/c1-3-8(4-2)12(16)15-13-11(14(17)18)9-6-5-7-10(9)19-13/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2080991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).