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

C24H27N3O3S — CID 2241257

IUPAC3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCCc1c(C#N)c(SCCC(=O)Nc2cccc(OC)c2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27N3O3S/c1-5-17-18(14-25)23(27-19-12-24(2,3)13-20(28)22(17)19)31-10-9-21(29)26-15-7-6-8-16(11-15)30-4/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,26,29)
InChIKeyZDWGVIFGQNEQHR-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.80
Rot. Bonds7

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

3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 2241257) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
PubChem CID2241257
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCCc1c(C#N)c(SCCC(=O)Nc2cccc(OC)c2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27N3O3S/c1-5-17-18(14-25)23(27-19-12-24(2,3)13-20(28)22(17)19)31-10-9-21(29)26-15-7-6-8-16(11-15)30-4/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,26,29)
InChIKeyZDWGVIFGQNEQHR-UHFFFAOYSA-N
XLogP4.80
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide with MolForge

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Related Compounds

3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
5-[[2-(7-Methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxamide
CID 2531341
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
2-{[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 660061
2-{[(3,5-Dimethylisoxazol-4-yl)methyl]thio}-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1281369
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]-N-(3-ethoxyphenyl)acetamide
CID 1541054
3-Amino-N-(3-methoxyphenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5H,6H,7H,8H-thieno[2,3-B]quinoline-2-carboxamide
CID 4363592
2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethyl-N-(2-methylphenyl)pyridine-3-carboxamide
CID 16014795
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1927130
3-amino-N-(3-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2250489
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 983960
2-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 16014810

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (CID 2241257) is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide is CCc1c(C#N)c(SCCC(=O)Nc2cccc(OC)c2)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is ZDWGVIFGQNEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-17-18(14-25)23(27-19-12-24(2,3)13-20(28)22(17)19)31-10-9-21(29)26-15-7-6-8-16(11-15)30-4/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,26,29).
What are the key properties of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 437.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 2241257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).