2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide

C24H23N3O3S — CID 2951576

IUPAC2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C2c1ccco1
InChIInChI=1S/C24H23N3O3S/c1-24(2)11-17-22(18(28)12-24)21(19-9-6-10-30-19)16(13-25)23(27-17)31-14-20(29)26-15-7-4-3-5-8-15/h3-10,21,27H,11-12,14H2,1-2H3,(H,26,29)
InChIKeyYMSHZABDSLDYNO-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.72
Rot. Bonds5

About 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide

2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2951576) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID2951576
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C2c1ccco1
InChIInChI=1S/C24H23N3O3S/c1-24(2)11-17-22(18(28)12-24)21(19-9-6-10-30-19)16(13-25)23(27-17)31-14-20(29)26-15-7-4-3-5-8-15/h3-10,21,27H,11-12,14H2,1-2H3,(H,26,29)
InChIKeyYMSHZABDSLDYNO-UHFFFAOYSA-N
XLogP4.72
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide (CID 2951576) is 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide is CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C2c1ccco1.
What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is YMSHZABDSLDYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-24(2)11-17-22(18(28)12-24)21(19-9-6-10-30-19)16(13-25)23(27-17)31-14-20(29)26-15-7-4-3-5-8-15/h3-10,21,27H,11-12,14H2,1-2H3,(H,26,29).
What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 433.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2951576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).