2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H21N3S — CID 822490

IUPAC2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1
InChIInChI=1S/C18H21N3S/c1-18(2,3)15-9-8-14(22-15)16-11-6-4-5-7-13(11)21-17(20)12(16)10-19/h8-9H,4-7H2,1-3H3,(H2,20,21)
InChIKeyZXZYRZAWBXUYSH-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.44
Rot. Bonds1

About 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 822490) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID822490
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1
InChIInChI=1S/C18H21N3S/c1-18(2,3)15-9-8-14(22-15)16-11-6-4-5-7-13(11)21-17(20)12(16)10-19/h8-9H,4-7H2,1-3H3,(H2,20,21)
InChIKeyZXZYRZAWBXUYSH-UHFFFAOYSA-N
XLogP4.44
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 822490) is 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1.
What is the InChIKey of 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZXZYRZAWBXUYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-18(2,3)15-9-8-14(22-15)16-11-6-4-5-7-13(11)21-17(20)12(16)10-19/h8-9H,4-7H2,1-3H3,(H2,20,21).
What are the key properties of 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 311.45 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-tert-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 822490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).