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

C25H27N3O4S — CID 45487071

IUPAC2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC
InChIInChI=1S/C25H27N3O4S/c1-25(2)11-16-22(17(29)12-25)21(20-7-6-8-33-20)15(13-26)24(27)28(16)14-9-18(30-3)23(32-5)19(10-14)31-4/h6-10,21H,11-12,27H2,1-5H3
InChIKeyCEWYWQIDXVLOPB-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.71
Rot. Bonds5

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

2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 45487071) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID45487071
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC
InChIInChI=1S/C25H27N3O4S/c1-25(2)11-16-22(17(29)12-25)21(20-7-6-8-33-20)15(13-26)24(27)28(16)14-9-18(30-3)23(32-5)19(10-14)31-4/h6-10,21H,11-12,27H2,1-5H3
InChIKeyCEWYWQIDXVLOPB-UHFFFAOYSA-N
XLogP4.71
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 45487071) is 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1cc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is CEWYWQIDXVLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-25(2)11-16-22(17(29)12-25)21(20-7-6-8-33-20)15(13-26)24(27)28(16)14-9-18(30-3)23(32-5)19(10-14)31-4/h6-10,21H,11-12,27H2,1-5H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 465.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 45487071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).