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

C17H21N3O4S — CID 39910313

IUPACN-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCC(C)(CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1
InChIInChI=1S/C17H21N3O4S/c1-17(2,19-5-7-24-8-6-19)11-18-16(21)15-10-12-9-13(20(22)23)3-4-14(12)25-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,21)
InChIKeyQNMFFVFQWKZAKB-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.65
Rot. Bonds5

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

N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 39910313) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID39910313
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCC(C)(CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1
InChIInChI=1S/C17H21N3O4S/c1-17(2,19-5-7-24-8-6-19)11-18-16(21)15-10-12-9-13(20(22)23)3-4-14(12)25-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,21)
InChIKeyQNMFFVFQWKZAKB-UHFFFAOYSA-N
XLogP2.65
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.65
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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Related Compounds

N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 39910206
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6143229
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 30771170
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
4-tert-butyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 51163379
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine
CID 101493973
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 167775273
2-amino-5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 62073465

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 39910313) is N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide is CC(C)(CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1.
What is the InChIKey of N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is QNMFFVFQWKZAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-17(2,19-5-7-24-8-6-19)11-18-16(21)15-10-12-9-13(20(22)23)3-4-14(12)25-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,21).
What are the key properties of N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 39910313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).