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

C18H17BrN2O3S — CID 5441728

IUPACN-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1cccs1
InChIInChI=1S/C18H17BrN2O3S/c19-14-5-3-13(4-6-14)12-15(18(23)21-7-9-24-10-8-21)20-17(22)16-2-1-11-25-16/h1-6,11-12H,7-10H2,(H,20,22)/b15-12+
InChIKeySIDGMYKOUZCSAQ-NTCAYCPXSA-N
MW421.32 g/mol
LogP3.14
Rot. Bonds4

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

N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5441728) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5441728
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1cccs1
InChIInChI=1S/C18H17BrN2O3S/c19-14-5-3-13(4-6-14)12-15(18(23)21-7-9-24-10-8-21)20-17(22)16-2-1-11-25-16/h1-6,11-12H,7-10H2,(H,20,22)/b15-12+
InChIKeySIDGMYKOUZCSAQ-NTCAYCPXSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 5441728) is N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1cccs1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is SIDGMYKOUZCSAQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-14-5-3-13(4-6-14)12-15(18(23)21-7-9-24-10-8-21)20-17(22)16-2-1-11-25-16/h1-6,11-12H,7-10H2,(H,20,22)/b15-12+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5441728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).