2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C21H21N3O2S — CID 1080544

IUPAC2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C21H21N3O2S/c1-13-5-4-6-15(7-13)23-19(26)12-27-20-14(11-22)8-16-17(24-20)9-21(2,3)10-18(16)25/h4-8H,9-10,12H2,1-3H3,(H,23,26)
InChIKeyDXDHQDDZSHQFJU-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.15
Rot. Bonds4

About 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 1080544) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID1080544
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C21H21N3O2S/c1-13-5-4-6-15(7-13)23-19(26)12-27-20-14(11-22)8-16-17(24-20)9-21(2,3)10-18(16)25/h4-8H,9-10,12H2,1-3H3,(H,23,26)
InChIKeyDXDHQDDZSHQFJU-UHFFFAOYSA-N
XLogP4.15
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 1080544) is 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is DXDHQDDZSHQFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-5-4-6-15(7-13)23-19(26)12-27-20-14(11-22)8-16-17(24-20)9-21(2,3)10-18(16)25/h4-8H,9-10,12H2,1-3H3,(H,23,26).
What are the key properties of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1080544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).