N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine

C14H11N3O2S — CID 62635107

IUPACN-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3ncccc3c2)cs1
InChIInChI=1S/C14H11N3O2S/c18-17(19)14-6-10(9-20-14)8-16-12-3-4-13-11(7-12)2-1-5-15-13/h1-7,9,16H,8H2
InChIKeyBZQVPSBCPNHDLS-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.82
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine

N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine (PubChem CID 62635107) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
PubChem CID62635107
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3ncccc3c2)cs1
InChIInChI=1S/C14H11N3O2S/c18-17(19)14-6-10(9-20-14)8-16-12-3-4-13-11(7-12)2-1-5-15-13/h1-7,9,16H,8H2
InChIKeyBZQVPSBCPNHDLS-UHFFFAOYSA-N
XLogP3.82
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.82
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

6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
CID 60811291
N-(pyridin-3-ylmethyl)quinolin-6-amine
CID 53392291
N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 60811031
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
N-[(3,4-dimethylphenyl)methyl]quinolin-6-amine
CID 62634241
N-(furan-3-ylmethyl)quinolin-6-amine
CID 63204697
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine (CID 62635107) is N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine is O=[N+]([O-])c1cc(CNc2ccc3ncccc3c2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine?
The InChIKey is BZQVPSBCPNHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-17(19)14-6-10(9-20-14)8-16-12-3-4-13-11(7-12)2-1-5-15-13/h1-7,9,16H,8H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine?
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine has a molecular weight of 285.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine is sourced from PubChem (CID 62635107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).