2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C15H18N2O4S — CID 35463399

IUPAC2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC1(C)NC(=O)N(CCOC(=O)c2cc3c(s2)CCC3)C1=O
InChIInChI=1S/C15H18N2O4S/c1-15(2)13(19)17(14(20)16-15)6-7-21-12(18)11-8-9-4-3-5-10(9)22-11/h8H,3-7H2,1-2H3,(H,16,20)
InChIKeyPBPGHNUFHXEQPU-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.72
Rot. Bonds4

About 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 35463399) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID35463399
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC1(C)NC(=O)N(CCOC(=O)c2cc3c(s2)CCC3)C1=O
InChIInChI=1S/C15H18N2O4S/c1-15(2)13(19)17(14(20)16-15)6-7-21-12(18)11-8-9-4-3-5-10(9)22-11/h8H,3-7H2,1-2H3,(H,16,20)
InChIKeyPBPGHNUFHXEQPU-UHFFFAOYSA-N
XLogP1.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509450
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
CID 88987490
N'-[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46571607
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658065
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623562
[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3289333
N'-[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 41134731
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615786

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 35463399) is 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CC1(C)NC(=O)N(CCOC(=O)c2cc3c(s2)CCC3)C1=O.
What is the InChIKey of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is PBPGHNUFHXEQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(2)13(19)17(14(20)16-15)6-7-21-12(18)11-8-9-4-3-5-10(9)22-11/h8H,3-7H2,1-2H3,(H,16,20).
What are the key properties of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 35463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).