2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C24H25N3O3S — CID 3697207

IUPAC2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CC(C)(C)CC3=O)c(OC)c1
InChIInChI=1S/C24H25N3O3S/c1-24(2)10-18-22(19(28)11-24)21(14-7-8-31-13-14)16(12-25)23(26)27(18)17-6-5-15(29-3)9-20(17)30-4/h5-9,13,21H,10-11,26H2,1-4H3
InChIKeyZPVNMYFOSXSHNN-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.71
Rot. Bonds4

About 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3697207) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3697207
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CC(C)(C)CC3=O)c(OC)c1
InChIInChI=1S/C24H25N3O3S/c1-24(2)10-18-22(19(28)11-24)21(14-7-8-31-13-14)16(12-25)23(26)27(18)17-6-5-15(29-3)9-20(17)30-4/h5-9,13,21H,10-11,26H2,1-4H3
InChIKeyZPVNMYFOSXSHNN-UHFFFAOYSA-N
XLogP4.71
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3697207) is 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CC(C)(C)CC3=O)c(OC)c1.
What is the InChIKey of 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is ZPVNMYFOSXSHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-24(2)10-18-22(19(28)11-24)21(14-7-8-31-13-14)16(12-25)23(26)27(18)17-6-5-15(29-3)9-20(17)30-4/h5-9,13,21H,10-11,26H2,1-4H3.
What are the key properties of 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3697207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).