N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine

C15H13N3O3S — CID 138112469

IUPACN-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
SMILESCOc1ccc(CNc2c([N+](=O)[O-])cnc3ccsc23)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-11-4-2-10(3-5-11)8-17-14-13(18(19)20)9-16-12-6-7-22-15(12)14/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyXLWRFKIQBFBOBI-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.83
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine

N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine (PubChem CID 138112469) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
PubChem CID138112469
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
SMILESCOc1ccc(CNc2c([N+](=O)[O-])cnc3ccsc23)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-11-4-2-10(3-5-11)8-17-14-13(18(19)20)9-16-12-6-7-22-15(12)14/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyXLWRFKIQBFBOBI-UHFFFAOYSA-N
XLogP3.83
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate
CID 140875390
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
CID 169110480
tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524836
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate
CID 86717415
N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 114989818
3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one
CID 163625156
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
CID 173202822
N-[(6-methoxynaphthalen-2-yl)methyl]-5-nitropyridin-2-amine
CID 17416767

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine (CID 138112469) is N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine is COc1ccc(CNc2c([N+](=O)[O-])cnc3ccsc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The InChIKey is XLWRFKIQBFBOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-21-11-4-2-10(3-5-11)8-17-14-13(18(19)20)9-16-12-6-7-22-15(12)14/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine has a molecular weight of 315.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 138112469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).