5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine

C14H15N3O2S — CID 66278515

IUPAC5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
SMILESCc1cnc(NC2CCCc3sccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2S/c1-9-7-12(17(18)19)14(15-8-9)16-11-3-2-4-13-10(11)5-6-20-13/h5-8,11H,2-4H2,1H3,(H,15,16)
InChIKeyRNBOSEVOKJUTSV-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.85
Rot. Bonds3

About 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine

5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine (PubChem CID 66278515) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
PubChem CID66278515
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
SMILESCc1cnc(NC2CCCc3sccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2S/c1-9-7-12(17(18)19)14(15-8-9)16-11-3-2-4-13-10(11)5-6-20-13/h5-8,11H,2-4H2,1H3,(H,15,16)
InChIKeyRNBOSEVOKJUTSV-UHFFFAOYSA-N
XLogP3.85
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.85
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

N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
6-N,5-dimethyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,6-diamine
CID 80824800
N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387
N-(3,3-dimethylcyclopentyl)-5-methyl-3-nitropyridin-2-amine
CID 115880998
N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 80904139
5-methyl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyridin-2-amine
CID 66280270
N-(2,3-dihydro-1H-inden-2-yl)-5-methyl-3-nitropyridin-2-amine
CID 104695809
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(5-methyl-3-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 66279180
(8R)-2-(methoxymethyl)-N-(5-methyl-3-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 97226345

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine?
The IUPAC name of 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine (CID 66278515) is 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine?
The canonical SMILES for 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine is Cc1cnc(NC2CCCc3sccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine?
The InChIKey is RNBOSEVOKJUTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-7-12(17(18)19)14(15-8-9)16-11-3-2-4-13-10(11)5-6-20-13/h5-8,11H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine?
5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine has a molecular weight of 289.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine is sourced from PubChem (CID 66278515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).