(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

C17H15F3N2O4S — CID 75447975

IUPAC(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCN(CC(O)C(F)(F)F)C(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H15F3N2O4S/c1-21(10-15(23)17(18,19)20)16(24)9-7-11-6-8-14(27-11)12-4-2-3-5-13(12)22(25)26/h2-9,15,23H,10H2,1H3/b9-7+
InChIKeyNSWZUECDLACOKR-VQHVLOKHSA-N
MW400.38 g/mol
LogP3.72
Rot. Bonds6

About (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 75447975) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID75447975
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCN(CC(O)C(F)(F)F)C(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H15F3N2O4S/c1-21(10-15(23)17(18,19)20)16(24)9-7-11-6-8-14(27-11)12-4-2-3-5-13(12)22(25)26/h2-9,15,23H,10H2,1H3/b9-7+
InChIKeyNSWZUECDLACOKR-VQHVLOKHSA-N
XLogP3.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 78855810
(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 52794297
[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate
CID 98436124
(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 75364555
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methoxy-N-methylprop-2-enamide
CID 47153642
(E)-N-methyl-3-(5-phenylthiophen-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38739907
3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 75939954
(E)-N-methyl-3-(5-phenylthiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 51123745
(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol
CID 99705763
N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 72685707
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515749

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (CID 75447975) is (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is CN(CC(O)C(F)(F)F)C(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is NSWZUECDLACOKR-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-21(10-15(23)17(18,19)20)16(24)9-7-11-6-8-14(27-11)12-4-2-3-5-13(12)22(25)26/h2-9,15,23H,10H2,1H3/b9-7+.
What are the key properties of (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 400.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 75447975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).