(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide

C18H15BrN2OS — CID 55512958

IUPAC(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C18H15BrN2OS/c1-21(12-15-8-9-16(19)23-15)17(22)10-7-14-5-2-4-13-6-3-11-20-18(13)14/h2-11H,12H2,1H3/b10-7+
InChIKeyRMLBWIIXTYXUNV-JXMROGBWSA-N
MW387.30 g/mol
LogP4.73
Rot. Bonds4

About (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide

(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide (PubChem CID 55512958) has the molecular formula C18H15BrN2OS and a molecular weight of 387.30 g/mol. Its IUPAC name is (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide
PubChem CID55512958
Molecular FormulaC18H15BrN2OS
Molecular Weight387.30 g/mol
Exact Mass386.01
IUPAC Name(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C18H15BrN2OS/c1-21(12-15-8-9-16(19)23-15)17(22)10-7-14-5-2-4-13-6-3-11-20-18(13)14/h2-11H,12H2,1H3/b10-7+
InChIKeyRMLBWIIXTYXUNV-JXMROGBWSA-N
XLogP4.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide (CID 55512958) is (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide is CN(Cc1ccc(Br)s1)C(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide?
The InChIKey is RMLBWIIXTYXUNV-JXMROGBWSA-N. The full InChI is InChI=1S/C18H15BrN2OS/c1-21(12-15-8-9-16(19)23-15)17(22)10-7-14-5-2-4-13-6-3-11-20-18(13)14/h2-11H,12H2,1H3/b10-7+.
What are the key properties of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide?
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide has a molecular weight of 387.30 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 55512958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).