2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C23H21N3O2S — CID 660052

IUPAC2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIInChI=1S/C23H21N3O2S/c1-15-7-2-4-9-18(15)25-21(27)14-29-23-17(13-24)22(20-11-6-12-28-20)16-8-3-5-10-19(16)26-23/h2,4,6-7,9,11-12H,3,5,8,10,14H2,1H3,(H,25,27)
InChIKeyWTFVDPWAUMHNLS-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.13
Rot. Bonds5

About 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 660052) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID660052
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIInChI=1S/C23H21N3O2S/c1-15-7-2-4-9-18(15)25-21(27)14-29-23-17(13-24)22(20-11-6-12-28-20)16-8-3-5-10-19(16)26-23/h2,4,6-7,9,11-12H,3,5,8,10,14H2,1H3,(H,25,27)
InChIKeyWTFVDPWAUMHNLS-UHFFFAOYSA-N
XLogP5.13
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

6-Cyclopropyl-4-(2-furyl)-2-[(2-oxo-2-phenylethyl)thio]nicotinonitrile
CID 571251
2-(3-Cyano-7-methyl-quinolin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 651442
Methyl 2-[3-cyano-4-(furan-2-yl)-6-phenylpyridin-2-yl]sulfanylacetate
CID 658573
6-Tert-butyl-2-[(cyanomethyl)sulfanyl]-4-(furan-2-yl)pyridine-3-carbonitrile
CID 660809
2-Methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 661529
6-Cyclopropyl-2-ethylsulfanyl-4-(furan-2-yl)pyridine-3-carbonitrile
CID 694333
5-Cyano-4-furan-2-yl-2-methyl-6-(naphthalen-1-ylcarbamoylmethylsulfanyl)-nicotinic acid 2-methoxy-ethyl ester
CID 1861070
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
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
2-[[3-Cyano-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetic acid methyl ester
CID 657871
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 659886

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 660052) is 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2.
What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is WTFVDPWAUMHNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-7-2-4-9-18(15)25-21(27)14-29-23-17(13-24)22(20-11-6-12-28-20)16-8-3-5-10-19(16)26-23/h2,4,6-7,9,11-12H,3,5,8,10,14H2,1H3,(H,25,27).
What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 660052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).