N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine

C15H11ClN2O2S — CID 43687790

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C15H11ClN2O2S/c16-14-3-2-13(18(19)20)8-11(14)9-17-12-1-4-15-10(7-12)5-6-21-15/h1-8,17H,9H2
InChIKeyHXRZJQITHCYTBD-UHFFFAOYSA-N
MW318.79 g/mol
LogP5.07
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine

N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine (PubChem CID 43687790) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
PubChem CID43687790
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C15H11ClN2O2S/c16-14-3-2-13(18(19)20)8-11(14)9-17-12-1-4-15-10(7-12)5-6-21-15/h1-8,17H,9H2
InChIKeyHXRZJQITHCYTBD-UHFFFAOYSA-N
XLogP5.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 103350867
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
CID 43781960
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
CID 114317994
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine (CID 43687790) is N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine is O=[N+]([O-])c1ccc(Cl)c(CNc2ccc3sccc3c2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
The InChIKey is HXRZJQITHCYTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-14-3-2-13(18(19)20)8-11(14)9-17-12-1-4-15-10(7-12)5-6-21-15/h1-8,17H,9H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine has a molecular weight of 318.79 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43687790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).