N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C16H15BrN2O3S — CID 5344350

IUPACN-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(NCCO)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C16H15BrN2O3S/c17-12-5-3-11(4-6-12)10-13(15(21)18-7-8-20)19-16(22)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,21)(H,19,22)/b13-10-
InChIKeyLMHJUTIPWOKOLQ-RAXLEYEMSA-N
MW395.28 g/mol
LogP2.39
Rot. Bonds6

About N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5344350) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5344350
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(NCCO)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C16H15BrN2O3S/c17-12-5-3-11(4-6-12)10-13(15(21)18-7-8-20)19-16(22)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,21)(H,19,22)/b13-10-
InChIKeyLMHJUTIPWOKOLQ-RAXLEYEMSA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.39
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

N-[2-(4-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856376
2-bromo-N-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 16298017
Thiophene-2-carboxylic acid [2-(4-bromo-phenyl)-1-(2-hydroxy-ethylcarbamoyl)-vinyl]-amide
CID 1893230
N-[(E)-1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 1918497
(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
CID 2091084
Cambridge id 6060023
CID 2266166
N-[(1E)-1-(4-Bromophenyl)-3-(morpholin-4-YL)-3-oxoprop-1-EN-2-YL]thiophene-2-carboxamide
CID 5441728
N-[1-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 2960996
N-{1-[(4-bromophenyl)methylene]-2-oxo-2-pyrrolidinylethyl}-2-thienylcarboxamid e
CID 5764750
4-Bromo-N-(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}piperidin-4-YL)benzamide
CID 1443832
N-[(E)-1-(4-bromophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1575637
N-{2-(4-bromophenyl)-1-[(tert-butylamino)carbonyl]vinyl}-2-thiophenecarboxamide
CID 6015935

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 5344350) is N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is O=C(NCCO)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is LMHJUTIPWOKOLQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c17-12-5-3-11(4-6-12)10-13(15(21)18-7-8-20)19-16(22)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,21)(H,19,22)/b13-10-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 395.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5344350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).