5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine

C15H18ClN3O3S — CID 3073489

IUPAC5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCCN1CCOCC1
InChIInChI=1S/C15H18ClN3O3S/c16-11-2-3-13-12(10-11)14(15(23-13)19(20)21)17-4-1-5-18-6-8-22-9-7-18/h2-3,10,17H,1,4-9H2
InChIKeyVGNOMCPCRSLRMN-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.60
Rot. Bonds6

About 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine

5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine (PubChem CID 3073489) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine
PubChem CID3073489
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCCN1CCOCC1
InChIInChI=1S/C15H18ClN3O3S/c16-11-2-3-13-12(10-11)14(15(23-13)19(20)21)17-4-1-5-18-6-8-22-9-7-18/h2-3,10,17H,1,4-9H2
InChIKeyVGNOMCPCRSLRMN-UHFFFAOYSA-N
XLogP3.60
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine (CID 3073489) is 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine is O=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCCN1CCOCC1.
What is the InChIKey of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine?
The InChIKey is VGNOMCPCRSLRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c16-11-2-3-13-12(10-11)14(15(23-13)19(20)21)17-4-1-5-18-6-8-22-9-7-18/h2-3,10,17H,1,4-9H2.
What are the key properties of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine?
5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine has a molecular weight of 355.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3073489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).