N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide

C15H17N3O4S — CID 1479987

IUPACN-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H17N3O4S/c19-15(16-3-4-17-5-7-22-8-6-17)14-10-11-9-12(18(20)21)1-2-13(11)23-14/h1-2,9-10H,3-8H2,(H,16,19)
InChIKeyNBLMDAYLDWIYBG-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.87
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 1479987) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID1479987
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC NameN-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H17N3O4S/c19-15(16-3-4-17-5-7-22-8-6-17)14-10-11-9-12(18(20)21)1-2-13(11)23-14/h1-2,9-10H,3-8H2,(H,16,19)
InChIKeyNBLMDAYLDWIYBG-UHFFFAOYSA-N
XLogP1.87
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.87
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 N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 1479987) is N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide is O=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is NBLMDAYLDWIYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-15(16-3-4-17-5-7-22-8-6-17)14-10-11-9-12(18(20)21)1-2-13(11)23-14/h1-2,9-10H,3-8H2,(H,16,19).
What are the key properties of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).