2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one

C20H19N3O2S2 — CID 53262029

IUPAC2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIInChI=1S/C20H19N3O2S2/c1-2-3-8-23-11-13-9-12(4-6-15(13)19(23)25)17-7-5-14(27-17)10-16-18(24)22-20(26)21-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24,26)/b16-10+
InChIKeyQCGLQBMYLHOTHP-MHWRWJLKSA-N
MW397.53 g/mol
LogP3.52
Rot. Bonds5

About 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one

2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (PubChem CID 53262029) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
PubChem CID53262029
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIInChI=1S/C20H19N3O2S2/c1-2-3-8-23-11-13-9-12(4-6-15(13)19(23)25)17-7-5-14(27-17)10-16-18(24)22-20(26)21-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24,26)/b16-10+
InChIKeyQCGLQBMYLHOTHP-MHWRWJLKSA-N
XLogP3.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (CID 53262029) is 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is CCCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O.
What is the InChIKey of 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The InChIKey is QCGLQBMYLHOTHP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-2-3-8-23-11-13-9-12(4-6-15(13)19(23)25)17-7-5-14(27-17)10-16-18(24)22-20(26)21-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24,26)/b16-10+.
What are the key properties of 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one has a molecular weight of 397.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 53262029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).