N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine

C15H11ClN2O2S — CID 3073482

IUPACN-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine
SMILESCc1cc(Cl)ccc1Nc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C15H11ClN2O2S/c1-9-8-10(16)6-7-12(9)17-14-11-4-2-3-5-13(11)21-15(14)18(19)20/h2-8,17H,1H3
InChIKeyHFIVBNYTOSCVMX-UHFFFAOYSA-N
MW318.79 g/mol
LogP5.51
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine

N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine (PubChem CID 3073482) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine
PubChem CID3073482
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC NameN-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine
SMILESCc1cc(Cl)ccc1Nc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C15H11ClN2O2S/c1-9-8-10(16)6-7-12(9)17-14-11-4-2-3-5-13(11)21-15(14)18(19)20/h2-8,17H,1H3
InChIKeyHFIVBNYTOSCVMX-UHFFFAOYSA-N
XLogP5.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.79
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine (CID 3073482) is N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine is Cc1cc(Cl)ccc1Nc1c([N+](=O)[O-])sc2ccccc12.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine?
The InChIKey is HFIVBNYTOSCVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-9-8-10(16)6-7-12(9)17-14-11-4-2-3-5-13(11)21-15(14)18(19)20/h2-8,17H,1H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine?
N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine has a molecular weight of 318.79 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3073482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).