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

C14H12BrN3S — CID 3771272

IUPAC2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2
InChIInChI=1S/C14H12BrN3S/c15-12-6-5-11(19-12)13-8-3-1-2-4-10(8)18-14(17)9(13)7-16/h5-6H,1-4H2,(H2,17,18)
InChIKeyNNOXETWBPUKXET-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.91
Rot. Bonds1

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

2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3771272) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3771272
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2
InChIInChI=1S/C14H12BrN3S/c15-12-6-5-11(19-12)13-8-3-1-2-4-10(8)18-14(17)9(13)7-16/h5-6H,1-4H2,(H2,17,18)
InChIKeyNNOXETWBPUKXET-UHFFFAOYSA-N
XLogP3.91
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.91
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-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3771272) is 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2.
What is the InChIKey of 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NNOXETWBPUKXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-12-6-5-11(19-12)13-8-3-1-2-4-10(8)18-14(17)9(13)7-16/h5-6H,1-4H2,(H2,17,18).
What are the key properties of 2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 334.24 g/mol, XLogP of 3.91, 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-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3771272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).