6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine

C17H17N3S — CID 106948032

IUPAC6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine
SMILESNc1c(NC2CCCc3sccc32)ccc2cnccc12
InChIInChI=1S/C17H17N3S/c18-17-12-6-8-19-10-11(12)4-5-15(17)20-14-2-1-3-16-13(14)7-9-21-16/h4-10,14,20H,1-3,18H2
InChIKeyQYWJYRFUKCYDTJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.37
Rot. Bonds2

About 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine

6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine (PubChem CID 106948032) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine
PubChem CID106948032
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine
SMILESNc1c(NC2CCCc3sccc32)ccc2cnccc12
InChIInChI=1S/C17H17N3S/c18-17-12-6-8-19-10-11(12)4-5-15(17)20-14-2-1-3-16-13(14)7-9-21-16/h4-10,14,20H,1-3,18H2
InChIKeyQYWJYRFUKCYDTJ-UHFFFAOYSA-N
XLogP4.37
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80825322
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
CID 62841665
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80919316
5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824799
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine
CID 106948205
2-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103333485
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596

Frequently Asked Questions

What is the IUPAC name of 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine (CID 106948032) is 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine is Nc1c(NC2CCCc3sccc32)ccc2cnccc12.
What is the InChIKey of 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine?
The InChIKey is QYWJYRFUKCYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-17-12-6-8-19-10-11(12)4-5-15(17)20-14-2-1-3-16-13(14)7-9-21-16/h4-10,14,20H,1-3,18H2.
What are the key properties of 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine?
6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine has a molecular weight of 295.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).