5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

C20H25N3O5S — CID 55450611

IUPAC5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESCCOc1cc(C(=O)NCC(c2cccs2)N2CCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O5S/c1-3-28-18-11-14(15(23(25)26)12-17(18)27-2)20(24)21-13-16(19-7-6-10-29-19)22-8-4-5-9-22/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,21,24)
InChIKeyZMHNXRXNQAGQMB-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.63
Rot. Bonds9

About 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (PubChem CID 55450611) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
PubChem CID55450611
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESCCOc1cc(C(=O)NCC(c2cccs2)N2CCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O5S/c1-3-28-18-11-14(15(23(25)26)12-17(18)27-2)20(24)21-13-16(19-7-6-10-29-19)22-8-4-5-9-22/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,21,24)
InChIKeyZMHNXRXNQAGQMB-UHFFFAOYSA-N
XLogP3.63
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide
CID 55451253
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
2-methoxy-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950107
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide
CID 35133379
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
3,4,5-trimethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17014085
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
4-(difluoromethoxy)-3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006504
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55336369
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006523
4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 16931698

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (CID 55450611) is 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is CCOc1cc(C(=O)NCC(c2cccs2)N2CCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The InChIKey is ZMHNXRXNQAGQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-28-18-11-14(15(23(25)26)12-17(18)27-2)20(24)21-13-16(19-7-6-10-29-19)22-8-4-5-9-22/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,21,24).
What are the key properties of 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide has a molecular weight of 419.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 55450611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).