(3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone

C13H11ClN2O4S — CID 691338

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCOCC1
InChIInChI=1S/C13H11ClN2O4S/c14-11-9-2-1-8(16(18)19)7-10(9)21-12(11)13(17)15-3-5-20-6-4-15/h1-2,7H,3-6H2
InChIKeyFIOWPYNKYKJRQV-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.94
Rot. Bonds2

About (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone

(3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (PubChem CID 691338) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
PubChem CID691338
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCOCC1
InChIInChI=1S/C13H11ClN2O4S/c14-11-9-2-1-8(16(18)19)7-10(9)21-12(11)13(17)15-3-5-20-6-4-15/h1-2,7H,3-6H2
InChIKeyFIOWPYNKYKJRQV-UHFFFAOYSA-N
XLogP2.94
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine
CID 3523252
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-N-[3-(4-morpholinyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
CID 2225472
3-chloro-6-nitro-N-(1,2,2-trimethylpropyl)-1-benzothiophene-2-carboxamide
CID 2971539
(2,6-Dimethylmorpholino)(5-nitro-1-benzothiophen-2-yl)methanone
CID 2765917
3-Chloro-6-nitro-1-benzothiophene-2-carboxamide
CID 874677
3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 1350163
(3-Chloro-1-benzothiophen-2-yl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2892428
3-chloro-N-(4-fluorobenzyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1223595

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (CID 691338) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCOCC1.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The InChIKey is FIOWPYNKYKJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-9-2-1-8(16(18)19)7-10(9)21-12(11)13(17)15-3-5-20-6-4-15/h1-2,7H,3-6H2.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone has a molecular weight of 326.76 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 691338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).