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

C14H18ClN3O2S — CID 3073484

IUPACN-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C14H18ClN3O2S/c1-3-17(4-2)8-7-16-13-11-9-10(15)5-6-12(11)21-14(13)18(19)20/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyWPWKBILUBOXSNL-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.22
Rot. Bonds7

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

N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 3073484) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID3073484
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C14H18ClN3O2S/c1-3-17(4-2)8-7-16-13-11-9-10(15)5-6-12(11)21-14(13)18(19)20/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyWPWKBILUBOXSNL-UHFFFAOYSA-N
XLogP4.22
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine (CID 3073484) is N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12.
What is the InChIKey of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is WPWKBILUBOXSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-3-17(4-2)8-7-16-13-11-9-10(15)5-6-12(11)21-14(13)18(19)20/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine?
N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 327.84 g/mol, XLogP of 4.22, 7 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'-diethylethane-1,2-diamine is sourced from PubChem (CID 3073484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).