2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H21N3O3S — CID 3912194

IUPAC2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)c(OC)c1
InChIInChI=1S/C22H21N3O3S/c1-27-14-6-7-16(19(10-14)28-2)25-17-4-3-5-18(26)21(17)20(13-8-9-29-12-13)15(11-23)22(25)24/h6-10,12,20H,3-5,24H2,1-2H3
InChIKeyOBZOOKHPAKQGNT-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.07
Rot. Bonds4

About 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3912194) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3912194
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)c(OC)c1
InChIInChI=1S/C22H21N3O3S/c1-27-14-6-7-16(19(10-14)28-2)25-17-4-3-5-18(26)21(17)20(13-8-9-29-12-13)15(11-23)22(25)24/h6-10,12,20H,3-5,24H2,1-2H3
InChIKeyOBZOOKHPAKQGNT-UHFFFAOYSA-N
XLogP4.07
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.07
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)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3912194) is 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)c(OC)c1.
What is the InChIKey of 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OBZOOKHPAKQGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-27-14-6-7-16(19(10-14)28-2)25-17-4-3-5-18(26)21(17)20(13-8-9-29-12-13)15(11-23)22(25)24/h6-10,12,20H,3-5,24H2,1-2H3.
What are the key properties of 2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 4.07, 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)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3912194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).