N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline

C15H12N2O2S — CID 60964365

IUPACN-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1csc2ccccc12
InChIInChI=1S/C15H12N2O2S/c18-17(19)14-7-3-2-6-13(14)16-9-11-10-20-15-8-4-1-5-12(11)15/h1-8,10,16H,9H2
InChIKeyPAPUAQAQNDTLNX-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.42
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline

N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline (PubChem CID 60964365) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
PubChem CID60964365
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1csc2ccccc12
InChIInChI=1S/C15H12N2O2S/c18-17(19)14-7-3-2-6-13(14)16-9-11-10-20-15-8-4-1-5-12(11)15/h1-8,10,16H,9H2
InChIKeyPAPUAQAQNDTLNX-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.42
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

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
CID 112832302
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-(1-benzothiophen-3-ylmethyl)-2-chloropyridin-3-amine
CID 62699234
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43785499
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
4-[(2-nitroanilino)methyl]phenol
CID 43425831
3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
CID 89379237

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline (CID 60964365) is N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline?
The InChIKey is PAPUAQAQNDTLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-17(19)14-7-3-2-6-13(14)16-9-11-10-20-15-8-4-1-5-12(11)15/h1-8,10,16H,9H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline?
N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline has a molecular weight of 284.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 60964365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).