2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

C27H25N3O4S — CID 2909919

IUPAC2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(CCCC3=O)N2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-15-6-8-19(16(2)10-15)29-24(32)13-35-27-18(12-28)25(26-20(30-27)4-3-5-21(26)31)17-7-9-22-23(11-17)34-14-33-22/h6-11,25,30H,3-5,13-14H2,1-2H3,(H,29,32)
InChIKeyAGWYHGLXBGOZQT-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.83
Rot. Bonds5

About 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 2909919) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID2909919
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(CCCC3=O)N2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-15-6-8-19(16(2)10-15)29-24(32)13-35-27-18(12-28)25(26-20(30-27)4-3-5-21(26)31)17-7-9-22-23(11-17)34-14-33-22/h6-11,25,30H,3-5,13-14H2,1-2H3,(H,29,32)
InChIKeyAGWYHGLXBGOZQT-UHFFFAOYSA-N
XLogP4.83
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 2909919) is 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(CCCC3=O)N2)c(C)c1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is AGWYHGLXBGOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15-6-8-19(16(2)10-15)29-24(32)13-35-27-18(12-28)25(26-20(30-27)4-3-5-21(26)31)17-7-9-22-23(11-17)34-14-33-22/h6-11,25,30H,3-5,13-14H2,1-2H3,(H,29,32).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2909919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).