2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

C15H15BrN3S+ — CID 4739442

IUPAC2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESCc1sc(-c2c(C#N)c(N)[nH+]c3c2CCCC3)cc1Br
InChIInChI=1S/C15H14BrN3S/c1-8-11(16)6-13(20-8)14-9-4-2-3-5-12(9)19-15(18)10(14)7-17/h6H,2-5H2,1H3,(H2,18,19)/p+1
InChIKeyFUJWAEFBPHGTOA-UHFFFAOYSA-O
MW349.28 g/mol
LogP3.63
Rot. Bonds1

About 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (PubChem CID 4739442) has the molecular formula C15H15BrN3S+ and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
PubChem CID4739442
Molecular FormulaC15H15BrN3S+
Molecular Weight349.28 g/mol
Exact Mass348.02
IUPAC Name2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESCc1sc(-c2c(C#N)c(N)[nH+]c3c2CCCC3)cc1Br
InChIInChI=1S/C15H14BrN3S/c1-8-11(16)6-13(20-8)14-9-4-2-3-5-12(9)19-15(18)10(14)7-17/h6H,2-5H2,1H3,(H2,18,19)/p+1
InChIKeyFUJWAEFBPHGTOA-UHFFFAOYSA-O
XLogP3.63
TPSA63.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4752778
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1078801
2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
CID 6920533
2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4743639
3-(4-bromo-5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-amine
CID 102842233
2-(4-bromo-5-methylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683063
2-amino-4-(5-ethylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 794070
6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-5-methylimidazo[1,2-a]pyridin-3-amine
CID 102844427
2-amino-3-bromo-6-chloro-5-methylbenzonitrile
CID 104724529
2-(4-bromo-5-methylthiophen-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 102843853
2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 137127502

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (CID 4739442) is 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is Cc1sc(-c2c(C#N)c(N)[nH+]c3c2CCCC3)cc1Br.
What is the InChIKey of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The InChIKey is FUJWAEFBPHGTOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14BrN3S/c1-8-11(16)6-13(20-8)14-9-4-2-3-5-12(9)19-15(18)10(14)7-17/h6H,2-5H2,1H3,(H2,18,19)/p+1.
What are the key properties of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile has a molecular weight of 349.28 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 4739442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).