N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C16H17ClN2O5S — CID 46401604

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NC(C)c2ccc(Cl)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17ClN2O5S/c1-4-24-13-7-10(11(19(21)22)8-12(13)23-3)16(20)18-9(2)14-5-6-15(17)25-14/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyZLLHJPMQIHQGTJ-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.21
Rot. Bonds7

About N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 46401604) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID46401604
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NC(C)c2ccc(Cl)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17ClN2O5S/c1-4-24-13-7-10(11(19(21)22)8-12(13)23-3)16(20)18-9(2)14-5-6-15(17)25-14/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyZLLHJPMQIHQGTJ-UHFFFAOYSA-N
XLogP4.21
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46654233
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
CID 61041246
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 46401604) is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NC(C)c2ccc(Cl)s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is ZLLHJPMQIHQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S/c1-4-24-13-7-10(11(19(21)22)8-12(13)23-3)16(20)18-9(2)14-5-6-15(17)25-14/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 384.84 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 46401604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).