2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione

C17H12N2O3S — CID 167013849

IUPAC2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC#Cc1ccc(C=NO)s1
InChIInChI=1S/C17H12N2O3S/c20-16-14-6-1-2-7-15(14)17(21)19(16)10-4-3-5-12-8-9-13(23-12)11-18-22/h1-2,6-9,11,22H,4,10H2
InChIKeyFNNAWMHHPZGZHR-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione

2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione (PubChem CID 167013849) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione
PubChem CID167013849
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC#Cc1ccc(C=NO)s1
InChIInChI=1S/C17H12N2O3S/c20-16-14-6-1-2-7-15(14)17(21)19(16)10-4-3-5-12-8-9-13(23-12)11-18-22/h1-2,6-9,11,22H,4,10H2
InChIKeyFNNAWMHHPZGZHR-UHFFFAOYSA-N
XLogP2.59
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione
CID 170375521
2-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]but-3-ynyl]isoindole-1,3-dione
CID 170375332
2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
CID 58100104
[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
CID 162705716
methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate
CID 20598527
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
CID 104744030
benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate
CID 168613271
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-(3-iminopropyl)isoindole-1,3-dione
CID 90696348
2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
CID 67203127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione (CID 167013849) is 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC#Cc1ccc(C=NO)s1.
What is the InChIKey of 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione?
The InChIKey is FNNAWMHHPZGZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-16-14-6-1-2-7-15(14)17(21)19(16)10-4-3-5-12-8-9-13(23-12)11-18-22/h1-2,6-9,11,22H,4,10H2.
What are the key properties of 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione?
2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione has a molecular weight of 324.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 167013849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).