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

C14H16ClN3O3S — CID 3073488

IUPAC5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCN1CCOCC1
InChIInChI=1S/C14H16ClN3O3S/c15-10-1-2-12-11(9-10)13(14(22-12)18(19)20)16-3-4-17-5-7-21-8-6-17/h1-2,9,16H,3-8H2
InChIKeyWANNKAWYMJHVQQ-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.21
Rot. Bonds5

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

5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine (PubChem CID 3073488) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine
PubChem CID3073488
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCN1CCOCC1
InChIInChI=1S/C14H16ClN3O3S/c15-10-1-2-12-11(9-10)13(14(22-12)18(19)20)16-3-4-17-5-7-21-8-6-17/h1-2,9,16H,3-8H2
InChIKeyWANNKAWYMJHVQQ-UHFFFAOYSA-N
XLogP3.21
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine (CID 3073488) is 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine is O=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCN1CCOCC1.
What is the InChIKey of 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine?
The InChIKey is WANNKAWYMJHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c15-10-1-2-12-11(9-10)13(14(22-12)18(19)20)16-3-4-17-5-7-21-8-6-17/h1-2,9,16H,3-8H2.
What are the key properties of 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine?
5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine has a molecular weight of 341.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3073488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).