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

C21H19N3O2S — CID 4997073

IUPAC2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-26-15-7-5-14(6-8-15)24-17-3-2-4-18(25)20(17)19(13-9-10-27-12-13)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKeyNDFIYAGDHYAKGA-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.06
Rot. Bonds3

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

2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4997073) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4997073
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-26-15-7-5-14(6-8-15)24-17-3-2-4-18(25)20(17)19(13-9-10-27-12-13)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKeyNDFIYAGDHYAKGA-UHFFFAOYSA-N
XLogP4.06
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methoxyphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 667173
2-Amino-1-(2,4-dimethoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3912194
2-Amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta(B)thien-2-YL)-4-(4-M ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbon itrile
CID 3873298
2-Amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3863202
2-Amino-1-(4-meo-PH)-5-oxo-4-PH-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3428723
2-Amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4-(4-ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4300066
2-Amino-1-(4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 5296125
2-Amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta(B)thien-2-YL)-4-(4-M ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4147653
2-Amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta(B)thien-2-YL)-4-(4-E thoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 5036912
2-Amino-4-(5-tert-butyl-2-thienyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 5244211
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
2-Amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3697207

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4997073) is 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NDFIYAGDHYAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-26-15-7-5-14(6-8-15)24-17-3-2-4-18(25)20(17)19(13-9-10-27-12-13)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3.
What are the key properties of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 4.06, 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)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4997073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).