2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one

C19H16N2O2S2 — CID 160812356

IUPAC2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)CC4=O)s3)ccc2C1=O
InChIInChI=1S/C19H16N2O2S2/c1-2-21-10-12-7-11(3-5-14(12)19(21)23)17-6-4-13(25-17)8-15-16(22)9-18(24)20-15/h3-8H,2,9-10H2,1H3,(H,20,24)/b15-8+
InChIKeyYWZPRZMPKRHABE-OVCLIPMQSA-N
MW368.48 g/mol
LogP3.62
Rot. Bonds3

About 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one

2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (PubChem CID 160812356) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
PubChem CID160812356
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Name2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)CC4=O)s3)ccc2C1=O
InChIInChI=1S/C19H16N2O2S2/c1-2-21-10-12-7-11(3-5-14(12)19(21)23)17-6-4-13(25-17)8-15-16(22)9-18(24)20-15/h3-8H,2,9-10H2,1H3,(H,20,24)/b15-8+
InChIKeyYWZPRZMPKRHABE-OVCLIPMQSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
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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Related Compounds

2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262029
(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one
CID 158008753
5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one
CID 67259141
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 75995723
(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione
CID 90059162
5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
CID 90041936
(5E)-5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261659
5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one
CID 154667161
5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75995601
2-ethyl-5-fluoro-6-hydroxy-3H-isoindol-1-one
CID 144870070
2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 173056579

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (CID 160812356) is 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is CCN1Cc2cc(-c3ccc(/C=C4/NC(=S)CC4=O)s3)ccc2C1=O.
What is the InChIKey of 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The InChIKey is YWZPRZMPKRHABE-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H16N2O2S2/c1-2-21-10-12-7-11(3-5-14(12)19(21)23)17-6-4-13(25-17)8-15-16(22)9-18(24)20-15/h3-8H,2,9-10H2,1H3,(H,20,24)/b15-8+.
What are the key properties of 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 160812356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).