(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile

C18H17NOS — CID 9252278

IUPAC(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H17NOS/c1-18(2,3)17(20)14(12-19)11-15-9-10-16(21-15)13-7-5-4-6-8-13/h4-11H,1-3H3/b14-11+
InChIKeyZIOHYUSVYTWLDE-SDNWHVSQSA-N
MW295.41 g/mol
LogP4.94
Rot. Bonds3

About (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile

(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile (PubChem CID 9252278) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
PubChem CID9252278
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H17NOS/c1-18(2,3)17(20)14(12-19)11-15-9-10-16(21-15)13-7-5-4-6-8-13/h4-11H,1-3H3/b14-11+
InChIKeyZIOHYUSVYTWLDE-SDNWHVSQSA-N
XLogP4.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683612
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 9252394
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 30832000
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683617

Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile?
The IUPAC name of (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile (CID 9252278) is (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile.
What is the SMILES notation for (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile?
The canonical SMILES for (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile is CC(C)(C)C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile?
The InChIKey is ZIOHYUSVYTWLDE-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17NOS/c1-18(2,3)17(20)14(12-19)11-15-9-10-16(21-15)13-7-5-4-6-8-13/h4-11H,1-3H3/b14-11+.
What are the key properties of (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile?
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile has a molecular weight of 295.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile is sourced from PubChem (CID 9252278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).