(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide

C23H15FN4O5S — CID 17381052

IUPAC(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C#N)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H15FN4O5S/c1-32-20-5-2-14(8-16(12-26)22(29)27-23-15(11-25)6-7-34-23)9-17(20)13-33-21-10-18(24)3-4-19(21)28(30)31/h2-10H,13H2,1H3,(H,27,29)/b16-8+
InChIKeyDTSXDRVOOXBVDO-LZYBPNLTSA-N
MW478.46 g/mol
LogP4.80
Rot. Bonds8

About (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide

(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 17381052) has the molecular formula C23H15FN4O5S and a molecular weight of 478.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
PubChem CID17381052
Molecular FormulaC23H15FN4O5S
Molecular Weight478.46 g/mol
Exact Mass478.07
IUPAC Name(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C#N)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H15FN4O5S/c1-32-20-5-2-14(8-16(12-26)22(29)27-23-15(11-25)6-7-34-23)9-17(20)13-33-21-10-18(24)3-4-19(21)28(30)31/h2-10H,13H2,1H3,(H,27,29)/b16-8+
InChIKeyDTSXDRVOOXBVDO-LZYBPNLTSA-N
XLogP4.80
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277537
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17280832
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
(Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913315
N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 27271462
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 3134826

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide (CID 17381052) is (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C#N)cc1COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is DTSXDRVOOXBVDO-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H15FN4O5S/c1-32-20-5-2-14(8-16(12-26)22(29)27-23-15(11-25)6-7-34-23)9-17(20)13-33-21-10-18(24)3-4-19(21)28(30)31/h2-10H,13H2,1H3,(H,27,29)/b16-8+.
What are the key properties of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 478.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 17381052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).