2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile

C23H15N3OS — CID 134261216

IUPAC2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESCc1nc(C#Cc2ccc(C#N)c(C(=O)N3C=Cc4ccccc4C3)c2)cs1
InChIInChI=1S/C23H15N3OS/c1-16-25-21(15-28-16)9-7-17-6-8-19(13-24)22(12-17)23(27)26-11-10-18-4-2-3-5-20(18)14-26/h2-6,8,10-12,15H,14H2,1H3
InChIKeyHQDIKMDTHNAIAM-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.35
Rot. Bonds1

About 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile

2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 134261216) has the molecular formula C23H15N3OS and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID134261216
Molecular FormulaC23H15N3OS
Molecular Weight381.46 g/mol
Exact Mass381.09
IUPAC Name2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESCc1nc(C#Cc2ccc(C#N)c(C(=O)N3C=Cc4ccccc4C3)c2)cs1
InChIInChI=1S/C23H15N3OS/c1-16-25-21(15-28-16)9-7-17-6-8-19(13-24)22(12-17)23(27)26-11-10-18-4-2-3-5-20(18)14-26/h2-6,8,10-12,15H,14H2,1H3
InChIKeyHQDIKMDTHNAIAM-UHFFFAOYSA-N
XLogP4.35
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 134261216) is 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile is Cc1nc(C#Cc2ccc(C#N)c(C(=O)N3C=Cc4ccccc4C3)c2)cs1.
What is the InChIKey of 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is HQDIKMDTHNAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3OS/c1-16-25-21(15-28-16)9-7-17-6-8-19(13-24)22(12-17)23(27)26-11-10-18-4-2-3-5-20(18)14-26/h2-6,8,10-12,15H,14H2,1H3.
What are the key properties of 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 381.46 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 134261216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).