(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide

C19H22N2O4S — CID 78855810

IUPAC(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESCCCCN(CCO)C(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C19H22N2O4S/c1-2-3-12-20(13-14-22)19(23)11-9-15-8-10-18(26-15)16-6-4-5-7-17(16)21(24)25/h4-11,22H,2-3,12-14H2,1H3/b11-9+
InChIKeyDYWXSGLZZSDNJI-PKNBQFBNSA-N
MW374.46 g/mol
LogP3.96
Rot. Bonds9

About (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 78855810) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID78855810
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESCCCCN(CCO)C(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C19H22N2O4S/c1-2-3-12-20(13-14-22)19(23)11-9-15-8-10-18(26-15)16-6-4-5-7-17(16)21(24)25/h4-11,22H,2-3,12-14H2,1H3/b11-9+
InChIKeyDYWXSGLZZSDNJI-PKNBQFBNSA-N
XLogP3.96
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.96
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-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 75447975
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 115771758
(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
N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 72685707
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 78855799
3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 75939954
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methoxy-N-methylprop-2-enamide
CID 47153642
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78856037

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide (CID 78855810) is (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide is CCCCN(CCO)C(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is DYWXSGLZZSDNJI-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-2-3-12-20(13-14-22)19(23)11-9-15-8-10-18(26-15)16-6-4-5-7-17(16)21(24)25/h4-11,22H,2-3,12-14H2,1H3/b11-9+.
What are the key properties of (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 374.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-(2-hydroxyethyl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 78855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).