N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine

C13H16ClN3O2S — CID 3073483

IUPACN-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C13H16ClN3O2S/c1-16(2)7-3-6-15-12-10-8-9(14)4-5-11(10)20-13(12)17(18)19/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKYRZWFRELUDRFE-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.83
Rot. Bonds6

About N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine

N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3073483) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID3073483
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C13H16ClN3O2S/c1-16(2)7-3-6-15-12-10-8-9(14)4-5-11(10)20-13(12)17(18)19/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKYRZWFRELUDRFE-UHFFFAOYSA-N
XLogP3.83
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine (CID 3073483) is N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12.
What is the InChIKey of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is KYRZWFRELUDRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-16(2)7-3-6-15-12-10-8-9(14)4-5-11(10)20-13(12)17(18)19/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 313.81 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3073483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).