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

C23H23N3O2S — CID 4545003

IUPAC2-amino-1-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C23H23N3O2S/c1-23(2)10-18-21(19(27)11-23)20(14-8-9-29-13-14)17(12-24)22(25)26(18)15-4-6-16(28-3)7-5-15/h4-9,13,20H,10-11,25H2,1-3H3
InChIKeyABZYZOQAIBFUGI-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.70
Rot. Bonds3

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

2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4545003) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4545003
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-amino-1-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C23H23N3O2S/c1-23(2)10-18-21(19(27)11-23)20(14-8-9-29-13-14)17(12-24)22(25)26(18)15-4-6-16(28-3)7-5-15/h4-9,13,20H,10-11,25H2,1-3H3
InChIKeyABZYZOQAIBFUGI-UHFFFAOYSA-N
XLogP4.70
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4545003) is 2-amino-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is ABZYZOQAIBFUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2)10-18-21(19(27)11-23)20(14-8-9-29-13-14)17(12-24)22(25)26(18)15-4-6-16(28-3)7-5-15/h4-9,13,20H,10-11,25H2,1-3H3.
What are the key properties of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 405.52 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4545003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).