N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C16H16N2O3S — CID 92967070

IUPACN-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)/C(=C/c1ccsc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-8-7-17-16(21)14(10-12-6-9-22-11-12)18-15(20)13-4-2-1-3-5-13/h1-6,9-11,19H,7-8H2,(H,17,21)(H,18,20)/b14-10-
InChIKeyIXFFOUVJHDIXOO-UVTDQMKNSA-N
MW316.38 g/mol
LogP1.63
Rot. Bonds6

About N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 92967070) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID92967070
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)/C(=C/c1ccsc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-8-7-17-16(21)14(10-12-6-9-22-11-12)18-15(20)13-4-2-1-3-5-13/h1-6,9-11,19H,7-8H2,(H,17,21)(H,18,20)/b14-10-
InChIKeyIXFFOUVJHDIXOO-UVTDQMKNSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
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N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6321124
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2887539
2-hydroxy-N-[(Z)-3-(2-hydroxyethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 142847334
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 92967070) is N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is O=C(NCCO)/C(=C/c1ccsc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is IXFFOUVJHDIXOO-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-8-7-17-16(21)14(10-12-6-9-22-11-12)18-15(20)13-4-2-1-3-5-13/h1-6,9-11,19H,7-8H2,(H,17,21)(H,18,20)/b14-10-.
What are the key properties of N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 316.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 92967070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).