3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide

C16H18ClN3O4S — CID 2225472

IUPAC3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21)
InChIKeyHCFCGILXICFWLF-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.91
Rot. Bonds6

About 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 2225472) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID2225472
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC Name3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21)
InChIKeyHCFCGILXICFWLF-UHFFFAOYSA-N
XLogP2.91
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.91
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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Related Compounds

4-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)morpholine
CID 691338
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
3-chloro-6-nitro-N,N-diisopropyl-1-benzothiophene-2-carboxamide
CID 904172
1-[(3-Chloro-6-nitro-1-benzothien-2-yl)carbonyl]piperidine
CID 2053883
1-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)-3-methylpiperidine
CID 2867623
3-chloro-6-nitro-N-(1,2,2-trimethylpropyl)-1-benzothiophene-2-carboxamide
CID 2971539
N-(2-morpholinoethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 1479987
3-chloro-N-[3-(morpholin-4-yl)propyl]-1-benzothiophene-2-carboxamide
CID 3142178
3-chloro-N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-6-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 60153848
3-chloro-N-[2-(4-morpholinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1091746
[2-Amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone
CID 66551853
3-chloro-N-(2-methyl-5-morpholin-4-yl-4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2893213

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide (CID 2225472) is 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide is O=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is HCFCGILXICFWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21).
What are the key properties of 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 383.86 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-morpholin-4-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2225472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).