[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C18H16N2O4S — CID 102560682

IUPAC[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C1NC(=O)C(Cc2ccc(OC(=O)c3cc4c(s3)CCC4)cc2)N1
InChIInChI=1S/C18H16N2O4S/c21-16-13(19-18(23)20-16)8-10-4-6-12(7-5-10)24-17(22)15-9-11-2-1-3-14(11)25-15/h4-7,9,13H,1-3,8H2,(H2,19,20,21,23)
InChIKeyKNBUCKOBFVTXFE-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.21
Rot. Bonds4

About [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 102560682) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID102560682
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C1NC(=O)C(Cc2ccc(OC(=O)c3cc4c(s3)CCC4)cc2)N1
InChIInChI=1S/C18H16N2O4S/c21-16-13(19-18(23)20-16)8-10-4-6-12(7-5-10)24-17(22)15-9-11-2-1-3-14(11)25-15/h4-7,9,13H,1-3,8H2,(H2,19,20,21,23)
InChIKeyKNBUCKOBFVTXFE-UHFFFAOYSA-N
XLogP2.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 39644903
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2561414
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,5-dioxoimidazolidin-4-yl)-N-propan-2-ylacetamide
CID 75526250
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238987
(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7926127
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7569152
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 102560682) is [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C1NC(=O)C(Cc2ccc(OC(=O)c3cc4c(s3)CCC4)cc2)N1.
What is the InChIKey of [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is KNBUCKOBFVTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-16-13(19-18(23)20-16)8-10-4-6-12(7-5-10)24-17(22)15-9-11-2-1-3-14(11)25-15/h4-7,9,13H,1-3,8H2,(H2,19,20,21,23).
What are the key properties of [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 102560682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).