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

C25H29N3O3S — CID 2241256

IUPAC3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H29N3O3S/c1-5-18-19(15-26)24(28-20-13-25(3,4)14-21(29)23(18)20)32-12-11-22(30)27-16-7-9-17(10-8-16)31-6-2/h7-10H,5-6,11-14H2,1-4H3,(H,27,30)
InChIKeyDWHKXMDMKBTTLE-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.19
Rot. Bonds8

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

3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 2241256) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
PubChem CID2241256
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H29N3O3S/c1-5-18-19(15-26)24(28-20-13-25(3,4)14-21(29)23(18)20)32-12-11-22(30)27-16-7-9-17(10-8-16)31-6-2/h7-10H,5-6,11-14H2,1-4H3,(H,27,30)
InChIKeyDWHKXMDMKBTTLE-UHFFFAOYSA-N
XLogP5.19
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-cyano-6-ethyl-2-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-5,6,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
CID 1301937
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1541053
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 2241257
5-cyano-2-methyl-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-N,4-diphenylpyridine-3-carboxamide
CID 3113890
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-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 17566159
4-(4-chlorophenyl)-5-cyano-6-((2-((4-ethoxyphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 4031788
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 659886
2-[[3-cyano-4-(2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N-(2-methylphenyl)acetamide
CID 660052
2-{[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 660061
5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-N-phenylpyridine-3-carboxamide
CID 671628
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1541055

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-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide (CID 2241256) is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is DWHKXMDMKBTTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-5-18-19(15-26)24(28-20-13-25(3,4)14-21(29)23(18)20)32-12-11-22(30)27-16-7-9-17(10-8-16)31-6-2/h7-10H,5-6,11-14H2,1-4H3,(H,27,30).
What are the key properties of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 451.59 g/mol, XLogP of 5.19, 8 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-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 2241256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).