(3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one

C24H19NOS — CID 25058252

IUPAC(3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one
SMILESCCC/C(C#Cc1ccsc1)=C1/c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C24H19NOS/c1-2-8-19(14-13-18-15-16-27-17-18)23-21-11-6-7-12-22(21)24(26)25(23)20-9-4-3-5-10-20/h3-7,9-12,15-17H,2,8H2,1H3/b23-19+
InChIKeyGUTOGDLQHGZYDI-FCDQGJHFSA-N
MW369.49 g/mol
LogP5.97
Rot. Bonds3

About (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one

(3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one (PubChem CID 25058252) has the molecular formula C24H19NOS and a molecular weight of 369.49 g/mol. Its IUPAC name is (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one.

Molecular Properties

Compound Name(3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one
PubChem CID25058252
Molecular FormulaC24H19NOS
Molecular Weight369.49 g/mol
Exact Mass369.12
IUPAC Name(3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one
SMILESCCC/C(C#Cc1ccsc1)=C1/c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C24H19NOS/c1-2-8-19(14-13-18-15-16-27-17-18)23-21-11-6-7-12-22(21)24(26)25(23)20-9-4-3-5-10-20/h3-7,9-12,15-17H,2,8H2,1H3/b23-19+
InChIKeyGUTOGDLQHGZYDI-FCDQGJHFSA-N
XLogP5.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
N-(4-Methylphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 597000
3-(Thiophen-2-ylmethylene)indolin-2-one
CID 727529
O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-(p-tolyl)-N-(thiophene-2-carbonyl)carbamothioate
CID 503681
4-methyl-N,5-diphenyl-3-thiophenecarboxamide
CID 829294
1-methyl-3-[2-oxo-2-(2-thienyl)ethylidene]-1,3-dihydro-2H-indol-2-one
CID 2199895
1-(2-thienylcarbonyl)benzo[cd]indol-2(1H)-one
CID 2243529
(5-Ethyl-4-methylthiophen-2-yl)(indolin-1-yl)methanone
CID 2576382
N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7120692
N-methyl-5-(2-methylphenyl)-N-(3-methylphenyl)thiophene-2-carboxamide
CID 118716519

Frequently Asked Questions

What is the IUPAC name of (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one?
The IUPAC name of (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one (CID 25058252) is (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one.
What is the SMILES notation for (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one?
The canonical SMILES for (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one is CCC/C(C#Cc1ccsc1)=C1/c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one?
The InChIKey is GUTOGDLQHGZYDI-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H19NOS/c1-2-8-19(14-13-18-15-16-27-17-18)23-21-11-6-7-12-22(21)24(26)25(23)20-9-4-3-5-10-20/h3-7,9-12,15-17H,2,8H2,1H3/b23-19+.
What are the key properties of (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one?
(3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one has a molecular weight of 369.49 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-phenyl-3-(1-thiophen-3-ylhex-1-yn-3-ylidene)isoindol-1-one is sourced from PubChem (CID 25058252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).