2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide

C29H25N5O2S2 — CID 4053891

IUPAC2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3nc4c(c(-c5ccccc5)c3C#N)C(=O)CC(C)(C)C4)ns2)cc1
InChIInChI=1S/C29H25N5O2S2/c1-17-9-11-19(12-10-17)26-33-28(34-38-26)32-23(36)16-37-27-20(15-30)24(18-7-5-4-6-8-18)25-21(31-27)13-29(2,3)14-22(25)35/h4-12H,13-14,16H2,1-3H3,(H,32,34,36)
InChIKeyLWIJLVTXKQLXRV-UHFFFAOYSA-N
MW539.69 g/mol
LogP6.33
Rot. Bonds6

About 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide

2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide (PubChem CID 4053891) has the molecular formula C29H25N5O2S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
PubChem CID4053891
Molecular FormulaC29H25N5O2S2
Molecular Weight539.69 g/mol
Exact Mass539.14
IUPAC Name2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3nc4c(c(-c5ccccc5)c3C#N)C(=O)CC(C)(C)C4)ns2)cc1
InChIInChI=1S/C29H25N5O2S2/c1-17-9-11-19(12-10-17)26-33-28(34-38-26)32-23(36)16-37-27-20(15-30)24(18-7-5-4-6-8-18)25-21(31-27)13-29(2,3)14-22(25)35/h4-12H,13-14,16H2,1-3H3,(H,32,34,36)
InChIKeyLWIJLVTXKQLXRV-UHFFFAOYSA-N
XLogP6.33
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide with MolForge

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Related Compounds

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide
CID 2243168
3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 2243000
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
CID 2059694
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 2243219
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1279854
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 2243166
2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 16751205
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3516286
2-(4-chlorophenyl)sulfanyl-N-(4,7,7-trimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)acetamide
CID 16646002
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294130

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
The IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide (CID 4053891) is 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide.
What is the SMILES notation for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
The canonical SMILES for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide is Cc1ccc(-c2nc(NC(=O)CSc3nc4c(c(-c5ccccc5)c3C#N)C(=O)CC(C)(C)C4)ns2)cc1.
What is the InChIKey of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
The InChIKey is LWIJLVTXKQLXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S2/c1-17-9-11-19(12-10-17)26-33-28(34-38-26)32-23(36)16-37-27-20(15-30)24(18-7-5-4-6-8-18)25-21(31-27)13-29(2,3)14-22(25)35/h4-12H,13-14,16H2,1-3H3,(H,32,34,36).
What are the key properties of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide has a molecular weight of 539.69 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide is sourced from PubChem (CID 4053891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).