3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine

C15H13N3O2S — CID 102714314

IUPAC3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCc3ccsc3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H13N3O2S/c1-10-6-12-13(8-16-10)15(18(19)20)3-2-14(12)17-7-11-4-5-21-9-11/h2-6,8-9,17H,7H2,1H3
InChIKeyCSTSOMYOKVCBJO-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.13
Rot. Bonds4

About 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine

3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine (PubChem CID 102714314) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
PubChem CID102714314
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCc3ccsc3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H13N3O2S/c1-10-6-12-13(8-16-10)15(18(19)20)3-2-14(12)17-7-11-4-5-21-9-11/h2-6,8-9,17H,7H2,1H3
InChIKeyCSTSOMYOKVCBJO-UHFFFAOYSA-N
XLogP4.13
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
5-nitro-N-(thiophen-3-ylmethyl)quinolin-8-amine
CID 60964909
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine?
The IUPAC name of 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine (CID 102714314) is 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine.
What is the SMILES notation for 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine?
The canonical SMILES for 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine is Cc1cc2c(NCc3ccsc3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine?
The InChIKey is CSTSOMYOKVCBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-6-12-13(8-16-10)15(18(19)20)3-2-14(12)17-7-11-4-5-21-9-11/h2-6,8-9,17H,7H2,1H3.
What are the key properties of 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine?
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine has a molecular weight of 299.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine is sourced from PubChem (CID 102714314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).