5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine

C16H17N3S — CID 65246228

IUPAC5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc(CNc2ccc(N)c3cnccc23)sc1C
InChIInChI=1S/C16H17N3S/c1-10-7-12(20-11(10)2)8-19-16-4-3-15(17)14-9-18-6-5-13(14)16/h3-7,9,19H,8,17H2,1-2H3
InChIKeyHFVJPYKYXJOWTO-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.11
Rot. Bonds3

About 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine

5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine (PubChem CID 65246228) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
PubChem CID65246228
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc(CNc2ccc(N)c3cnccc23)sc1C
InChIInChI=1S/C16H17N3S/c1-10-7-12(20-11(10)2)8-19-16-4-3-15(17)14-9-18-6-5-13(14)16/h3-7,9,19H,8,17H2,1-2H3
InChIKeyHFVJPYKYXJOWTO-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine (CID 65246228) is 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine is Cc1cc(CNc2ccc(N)c3cnccc23)sc1C.
What is the InChIKey of 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
The InChIKey is HFVJPYKYXJOWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-10-7-12(20-11(10)2)8-19-16-4-3-15(17)14-9-18-6-5-13(14)16/h3-7,9,19H,8,17H2,1-2H3.
What are the key properties of 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine has a molecular weight of 283.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 65246228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).