(2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone

C15H16N2O4S — CID 2765917

IUPAC(2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC(C)O1
InChIInChI=1S/C15H16N2O4S/c1-9-7-16(8-10(2)21-9)15(18)14-6-11-5-12(17(19)20)3-4-13(11)22-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIYYZQBYMUSUVPU-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.06
Rot. Bonds2

About (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone

(2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 2765917) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID2765917
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC(C)O1
InChIInChI=1S/C15H16N2O4S/c1-9-7-16(8-10(2)21-9)15(18)14-6-11-5-12(17(19)20)3-4-13(11)22-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIYYZQBYMUSUVPU-UHFFFAOYSA-N
XLogP3.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.06
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
5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
4-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)morpholine
CID 691338
N,N-dimethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489061
Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3529867
N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479969
N-isopropyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489065
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-3-nitrobenzamide
CID 4596240
N-(2-morpholinoethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 1479987
(3-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104961428
N-benzyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479968
Ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone (CID 2765917) is (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone is CC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC(C)O1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is IYYZQBYMUSUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-7-16(8-10(2)21-9)15(18)14-6-11-5-12(17(19)20)3-4-13(11)22-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
(2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 320.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2765917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).