2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H14N6S — CID 56861076

IUPAC2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)CC(N)CC2
InChIInChI=1S/C16H14N6S/c17-7-11-15(8-1-3-13-14(5-8)22-23-21-13)10-6-9(18)2-4-12(10)20-16(11)19/h1,3,5,9H,2,4,6,18H2,(H2,19,20)
InChIKeyMDBMYIPQBINEST-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.02
Rot. Bonds1

About 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 56861076) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID56861076
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)CC(N)CC2
InChIInChI=1S/C16H14N6S/c17-7-11-15(8-1-3-13-14(5-8)22-23-21-13)10-6-9(18)2-4-12(10)20-16(11)19/h1,3,5,9H,2,4,6,18H2,(H2,19,20)
InChIKeyMDBMYIPQBINEST-UHFFFAOYSA-N
XLogP2.02
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95400703
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
(6S)-2-amino-4-(4-fluorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 728885
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557470
(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95502462
2-amino-4-(3-bromo-4-fluorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3253007
(6R)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557092
(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557091
(6R)-2,6-diamino-4-(1-methyl-3-phenylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95402726
2-amino-4-(4-ethylphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277965

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 56861076) is 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)CC(N)CC2.
What is the InChIKey of 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MDBMYIPQBINEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c17-7-11-15(8-1-3-13-14(5-8)22-23-21-13)10-6-9(18)2-4-12(10)20-16(11)19/h1,3,5,9H,2,4,6,18H2,(H2,19,20).
What are the key properties of 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 322.40 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 56861076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).