4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide

C18H17BrN2O3S — CID 76878572

IUPAC4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)C=Cc2ccc(-c3ccc(Br)cc3)s2)CCO1
InChIInChI=1S/C18H17BrN2O3S/c19-13-3-1-12(2-4-13)16-7-5-14(25-16)6-8-17(22)21-9-10-24-15(11-21)18(20)23/h1-8,15H,9-11H2,(H2,20,23)
InChIKeyMYHQYSPQGQQNQU-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.90
Rot. Bonds4

About 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide

4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide (PubChem CID 76878572) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide
PubChem CID76878572
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)C=Cc2ccc(-c3ccc(Br)cc3)s2)CCO1
InChIInChI=1S/C18H17BrN2O3S/c19-13-3-1-12(2-4-13)16-7-5-14(25-16)6-8-17(22)21-9-10-24-15(11-21)18(20)23/h1-8,15H,9-11H2,(H2,20,23)
InChIKeyMYHQYSPQGQQNQU-UHFFFAOYSA-N
XLogP2.90
TPSA72.63 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 ≤ 52.90
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 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide?
The IUPAC name of 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide (CID 76878572) is 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide?
The canonical SMILES for 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide is NC(=O)C1CN(C(=O)C=Cc2ccc(-c3ccc(Br)cc3)s2)CCO1.
What is the InChIKey of 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide?
The InChIKey is MYHQYSPQGQQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-13-3-1-12(2-4-13)16-7-5-14(25-16)6-8-17(22)21-9-10-24-15(11-21)18(20)23/h1-8,15H,9-11H2,(H2,20,23).
What are the key properties of 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide?
4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide is sourced from PubChem (CID 76878572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).