N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide

C17H16N2O5S — CID 47056723

IUPACN,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1ccc(C(=O)/C=C/c2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5S/c1-18(2)16(21)10-24-14-6-4-13(5-7-14)15(20)8-3-12-9-17(19(22)23)25-11-12/h3-9,11H,10H2,1-2H3/b8-3+
InChIKeyCMJOZGJIQYEDRZ-FPYGCLRLSA-N
MW360.39 g/mol
LogP3.02
Rot. Bonds7

About N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide

N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 47056723) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide
PubChem CID47056723
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1ccc(C(=O)/C=C/c2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5S/c1-18(2)16(21)10-24-14-6-4-13(5-7-14)15(20)8-3-12-9-17(19(22)23)25-11-12/h3-9,11H,10H2,1-2H3/b8-3+
InChIKeyCMJOZGJIQYEDRZ-FPYGCLRLSA-N
XLogP3.02
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878360
2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827269
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
CID 12666429
N,N-dimethyl-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 9033760
(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 39051044

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide (CID 47056723) is N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide is CN(C)C(=O)COc1ccc(C(=O)/C=C/c2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is CMJOZGJIQYEDRZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-18(2)16(21)10-24-14-6-4-13(5-7-14)15(20)8-3-12-9-17(19(22)23)25-11-12/h3-9,11H,10H2,1-2H3/b8-3+.
What are the key properties of N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide?
N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 360.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 47056723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).