4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide

C19H23N3O6S — CID 16931698

IUPAC4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(c2ccsc2)N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H23N3O6S/c1-26-17-9-14(15(22(24)25)10-18(17)27-2)19(23)20-11-16(13-3-8-29-12-13)21-4-6-28-7-5-21/h3,8-10,12,16H,4-7,11H2,1-2H3,(H,20,23)
InChIKeyHKAHTKKSMZSTCP-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.48
Rot. Bonds8

About 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide

4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide (PubChem CID 16931698) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide
PubChem CID16931698
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(c2ccsc2)N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H23N3O6S/c1-26-17-9-14(15(22(24)25)10-18(17)27-2)19(23)20-11-16(13-3-8-29-12-13)21-4-6-28-7-5-21/h3,8-10,12,16H,4-7,11H2,1-2H3,(H,20,23)
InChIKeyHKAHTKKSMZSTCP-UHFFFAOYSA-N
XLogP2.48
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,3-dimethoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]benzamide
CID 29235413
2-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)acetamide
CID 16931742
3,5-dimethoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]benzamide
CID 30604890
3,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)benzamide
CID 16931647
2-methyl-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)benzamide
CID 16931649
[2-[(2-morpholin-4-yl-2-thiophen-3-ylethyl)carbamoyl]phenyl] acetate
CID 16931699
N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]benzamide
CID 30605183
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
CID 16931874
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
2,6-difluoro-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)benzamide
CID 16931663
N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 16931706
2,3,4-trimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931575

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide (CID 16931698) is 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide is COc1cc(C(=O)NCC(c2ccsc2)N2CCOCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide?
The InChIKey is HKAHTKKSMZSTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-26-17-9-14(15(22(24)25)10-18(17)27-2)19(23)20-11-16(13-3-8-29-12-13)21-4-6-28-7-5-21/h3,8-10,12,16H,4-7,11H2,1-2H3,(H,20,23).
What are the key properties of 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide?
4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide has a molecular weight of 421.48 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide is sourced from PubChem (CID 16931698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).