2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile

C12H10N2O3S — CID 3157565

IUPAC2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile
SMILESCC(=O)C1=C(O)C(=O)N(CC#N)C1c1cccs1
InChIInChI=1S/C12H10N2O3S/c1-7(15)9-10(8-3-2-6-18-8)14(5-4-13)12(17)11(9)16/h2-3,6,10,16H,5H2,1H3
InChIKeyWBTUVLZNPFPSJF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.56
Rot. Bonds3

About 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile

2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile (PubChem CID 3157565) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile
PubChem CID3157565
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile
SMILESCC(=O)C1=C(O)C(=O)N(CC#N)C1c1cccs1
InChIInChI=1S/C12H10N2O3S/c1-7(15)9-10(8-3-2-6-18-8)14(5-4-13)12(17)11(9)16/h2-3,6,10,16H,5H2,1H3
InChIKeyWBTUVLZNPFPSJF-UHFFFAOYSA-N
XLogP1.56
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Acetyl-1-benzyl-3-hydroxy-5-thiophen-2-yl-1,5-dihydro-pyrrol-2-one
CID 646382
4-acetyl-1-(3-ethoxypropyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
CID 4245004
1-[3-(Dimethylamino)propyl]-3-hydroxy-5-(2-thienyl)-4-(2-thienylcarbonyl)-3-py rrolin-2-one
CID 2907600
2-Hydroxy-1-thiophen-2-yl-5,6,7,8-tetrahydropyrrolizin-3-one
CID 145983768
2-hydroxy-1-thiophen-2-yl-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 145985336
Cambridge id 7104271
CID 2926311
1-(2-(dimethylamino)ethyl)-3-hydroxy-5-phenyl-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 3146810
1-(2-Dimethylamino-ethyl)-3-hydroxy-4-(thiophene-2-carbonyl)-5-thiophen-2-yl-1,5-dihydro-pyrrol-2-one
CID 547417
1-(3-(dimethylamino)propyl)-3-hydroxy-4-(thiophene-2-carbonyl)-5-(p-tolyl)-1H-pyrrol-2(5H)-one
CID 2907878
1-(3-(dimethylamino)propyl)-3-hydroxy-5-phenyl-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2909265
4-Hydroxy-1-methyl-3-(thiophen-2-yl)-1,5-dihydro-2h-pyrrol-2-one
CID 54747975
2-(2-fluorophenyl)-4-hydroxy-1-methyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793719

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile?
The IUPAC name of 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile (CID 3157565) is 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile is CC(=O)C1=C(O)C(=O)N(CC#N)C1c1cccs1.
What is the InChIKey of 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile?
The InChIKey is WBTUVLZNPFPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-7(15)9-10(8-3-2-6-18-8)14(5-4-13)12(17)11(9)16/h2-3,6,10,16H,5H2,1H3.
What are the key properties of 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile?
2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile has a molecular weight of 262.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl)acetonitrile is sourced from PubChem (CID 3157565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).