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

C18H15N3O2S2 — CID 75995723

IUPAC2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESCC1c2cc(-c3ccc(C=C4NC(=S)NC4=O)s3)ccc2C(=O)N1C
InChIInChI=1S/C18H15N3O2S2/c1-9-13-7-10(3-5-12(13)17(23)21(9)2)15-6-4-11(25-15)8-14-16(22)20-18(24)19-14/h3-9H,1-2H3,(H2,19,20,22,24)
InChIKeyVLKCCKQSDNGREY-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.91
Rot. Bonds2

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

2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (PubChem CID 75995723) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
PubChem CID75995723
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESCC1c2cc(-c3ccc(C=C4NC(=S)NC4=O)s3)ccc2C(=O)N1C
InChIInChI=1S/C18H15N3O2S2/c1-9-13-7-10(3-5-12(13)17(23)21(9)2)15-6-4-11(25-15)8-14-16(22)20-18(24)19-14/h3-9H,1-2H3,(H2,19,20,22,24)
InChIKeyVLKCCKQSDNGREY-UHFFFAOYSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.91
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 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (CID 75995723) is 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is CC1c2cc(-c3ccc(C=C4NC(=S)NC4=O)s3)ccc2C(=O)N1C.
What is the InChIKey of 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The InChIKey is VLKCCKQSDNGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-9-13-7-10(3-5-12(13)17(23)21(9)2)15-6-4-11(25-15)8-14-16(22)20-18(24)19-14/h3-9H,1-2H3,(H2,19,20,22,24).
What are the key properties of 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 75995723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).