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

C14H17N3O3S — CID 101493973

IUPACN-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine
SMILESO=[N+]([O-])c1ccc2sc(NCCN3CCOCC3)cc2c1
InChIInChI=1S/C14H17N3O3S/c18-17(19)12-1-2-13-11(9-12)10-14(21-13)15-3-4-16-5-7-20-8-6-16/h1-2,9-10,15H,3-8H2
InChIKeyTZMFBLMSIXAPIJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.55
Rot. Bonds5

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

N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine (PubChem CID 101493973) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine
PubChem CID101493973
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine
SMILESO=[N+]([O-])c1ccc2sc(NCCN3CCOCC3)cc2c1
InChIInChI=1S/C14H17N3O3S/c18-17(19)12-1-2-13-11(9-12)10-14(21-13)15-3-4-16-5-7-20-8-6-16/h1-2,9-10,15H,3-8H2
InChIKeyTZMFBLMSIXAPIJ-UHFFFAOYSA-N
XLogP2.55
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.55
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-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 39910313
6-chloro-N-(2-morpholin-4-ylethyl)-4-nitropyridin-2-amine
CID 113345971
1-[5-(2-morpholin-4-ylethylamino)-1-benzothiophen-2-yl]ethanone
CID 143391189
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
4-[2-(5-nitroindazol-2-yl)ethyl]morpholine
CID 23936574
1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine
CID 102086024
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699
4-methyl-N-(2-morpholin-4-ylethyl)-6-(4-nitrophenyl)pyridazin-3-amine;dihydrochloride
CID 6410843
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine (CID 101493973) is N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine is O=[N+]([O-])c1ccc2sc(NCCN3CCOCC3)cc2c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine?
The InChIKey is TZMFBLMSIXAPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-17(19)12-1-2-13-11(9-12)10-14(21-13)15-3-4-16-5-7-20-8-6-16/h1-2,9-10,15H,3-8H2.
What are the key properties of N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine?
N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine has a molecular weight of 307.38 g/mol, XLogP of 2.55, 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-benzothiophen-2-amine is sourced from PubChem (CID 101493973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).