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

C20H18ClN3O2S — CID 1391626

IUPACN-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)nc2C1
InChIInChI=1S/C20H18ClN3O2S/c1-20(2)8-16-15(17(25)9-20)7-12(10-22)19(24-16)27-11-18(26)23-14-5-3-13(21)4-6-14/h3-7H,8-9,11H2,1-2H3,(H,23,26)
InChIKeyWPHHXRUEZXUJPZ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.49
Rot. Bonds4

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

N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 1391626) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
PubChem CID1391626
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)nc2C1
InChIInChI=1S/C20H18ClN3O2S/c1-20(2)8-16-15(17(25)9-20)7-12(10-22)19(24-16)27-11-18(26)23-14-5-3-13(21)4-6-14/h3-7H,8-9,11H2,1-2H3,(H,23,26)
InChIKeyWPHHXRUEZXUJPZ-UHFFFAOYSA-N
XLogP4.49
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (CID 1391626) is N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)nc2C1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
The InChIKey is WPHHXRUEZXUJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-20(2)8-16-15(17(25)9-20)7-12(10-22)19(24-16)27-11-18(26)23-14-5-3-13(21)4-6-14/h3-7H,8-9,11H2,1-2H3,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 399.90 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1391626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).