2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide

C24H21N3OS — CID 168524310

IUPAC2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(Sc2ccc(NC(=O)CC#N)cc2)=N1
InChIInChI=1S/C24H21N3OS/c1-24(2)15-21-19-6-4-3-5-16(19)7-12-20(21)23(27-24)29-18-10-8-17(9-11-18)26-22(28)13-14-25/h3-12H,13,15H2,1-2H3,(H,26,28)
InChIKeyHACJTLNKLSMVII-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.57
Rot. Bonds3

About 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide

2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide (PubChem CID 168524310) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide
PubChem CID168524310
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(Sc2ccc(NC(=O)CC#N)cc2)=N1
InChIInChI=1S/C24H21N3OS/c1-24(2)15-21-19-6-4-3-5-16(19)7-12-20(21)23(27-24)29-18-10-8-17(9-11-18)26-22(28)13-14-25/h3-12H,13,15H2,1-2H3,(H,26,28)
InChIKeyHACJTLNKLSMVII-UHFFFAOYSA-N
XLogP5.57
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide (CID 168524310) is 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide is CC1(C)Cc2c(ccc3ccccc23)C(Sc2ccc(NC(=O)CC#N)cc2)=N1.
What is the InChIKey of 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide?
The InChIKey is HACJTLNKLSMVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-24(2)15-21-19-6-4-3-5-16(19)7-12-20(21)23(27-24)29-18-10-8-17(9-11-18)26-22(28)13-14-25/h3-12H,13,15H2,1-2H3,(H,26,28).
What are the key properties of 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide?
2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 168524310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).