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

C27H25N3O4S — CID 660041

IUPAC2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C27H25N3O4S/c1-2-16-6-3-4-7-19(16)29-24(32)14-35-27-18(13-28)25(26-20(30-27)8-5-9-21(26)31)17-10-11-22-23(12-17)34-15-33-22/h3-4,6-7,10-12,25,30H,2,5,8-9,14-15H2,1H3,(H,29,32)
InChIKeyUISBRRSHOFJLRB-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.78
Rot. Bonds6

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

2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 660041) 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-ethylphenyl)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-ethylphenyl)acetamide
PubChem CID660041
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-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C27H25N3O4S/c1-2-16-6-3-4-7-19(16)29-24(32)14-35-27-18(13-28)25(26-20(30-27)8-5-9-21(26)31)17-10-11-22-23(12-17)34-15-33-22/h3-4,6-7,10-12,25,30H,2,5,8-9,14-15H2,1H3,(H,29,32)
InChIKeyUISBRRSHOFJLRB-UHFFFAOYSA-N
XLogP4.78
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ethylphenyl)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-ethylphenyl)acetamide (CID 660041) is 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)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-ethylphenyl)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-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
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-ethylphenyl)acetamide?
The InChIKey is UISBRRSHOFJLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-2-16-6-3-4-7-19(16)29-24(32)14-35-27-18(13-28)25(26-20(30-27)8-5-9-21(26)31)17-10-11-22-23(12-17)34-15-33-22/h3-4,6-7,10-12,25,30H,2,5,8-9,14-15H2,1H3,(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-ethylphenyl)acetamide?
2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.78, 6 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-ethylphenyl)acetamide is sourced from PubChem (CID 660041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).