5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile

C18H16N2OS — CID 69210000

IUPAC5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile
SMILESCC1(C)Cc2ccccc2C(=CC(=O)c2ccc(C#N)s2)N1
InChIInChI=1S/C18H16N2OS/c1-18(2)10-12-5-3-4-6-14(12)15(20-18)9-16(21)17-8-7-13(11-19)22-17/h3-9,20H,10H2,1-2H3
InChIKeyOQOSVFAGAJUBHY-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.77
Rot. Bonds2

About 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile

5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile (PubChem CID 69210000) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile
PubChem CID69210000
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile
SMILESCC1(C)Cc2ccccc2C(=CC(=O)c2ccc(C#N)s2)N1
InChIInChI=1S/C18H16N2OS/c1-18(2)10-12-5-3-4-6-14(12)15(20-18)9-16(21)17-8-7-13(11-19)22-17/h3-9,20H,10H2,1-2H3
InChIKeyOQOSVFAGAJUBHY-UHFFFAOYSA-N
XLogP3.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile (CID 69210000) is 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile is CC1(C)Cc2ccccc2C(=CC(=O)c2ccc(C#N)s2)N1.
What is the InChIKey of 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile?
The InChIKey is OQOSVFAGAJUBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-18(2)10-12-5-3-4-6-14(12)15(20-18)9-16(21)17-8-7-13(11-19)22-17/h3-9,20H,10H2,1-2H3.
What are the key properties of 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile?
5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile has a molecular weight of 308.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile is sourced from PubChem (CID 69210000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).