2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C20H17Cl2N3O2S — CID 1418014

IUPAC2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2C1
InChIInChI=1S/C20H17Cl2N3O2S/c1-20(2)7-16-13(17(26)8-20)5-11(9-23)19(25-16)28-10-18(27)24-12-3-4-14(21)15(22)6-12/h3-6H,7-8,10H2,1-2H3,(H,24,27)
InChIKeyURZQZDUXRVJHBC-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.15
Rot. Bonds4

About 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 1418014) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID1418014
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC Name2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2C1
InChIInChI=1S/C20H17Cl2N3O2S/c1-20(2)7-16-13(17(26)8-20)5-11(9-23)19(25-16)28-10-18(27)24-12-3-4-14(21)15(22)6-12/h3-6H,7-8,10H2,1-2H3,(H,24,27)
InChIKeyURZQZDUXRVJHBC-UHFFFAOYSA-N
XLogP5.15
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.15
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-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 1418014) is 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide is CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2C1.
What is the InChIKey of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is URZQZDUXRVJHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-20(2)7-16-13(17(26)8-20)5-11(9-23)19(25-16)28-10-18(27)24-12-3-4-14(21)15(22)6-12/h3-6H,7-8,10H2,1-2H3,(H,24,27).
What are the key properties of 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 434.35 g/mol, XLogP of 5.15, 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-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 1418014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).