(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

C20H19BrN2O4S — CID 24506230

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILESO=C(C1CN(C(=O)/C=C/c2ccc(Br)s2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H19BrN2O4S/c21-18-7-5-14(28-18)6-8-19(24)23-13-17(20(25)22-9-11-26-12-10-22)27-16-4-2-1-3-15(16)23/h1-8,17H,9-13H2/b8-6+
InChIKeyOVQZTPJGMVDLQZ-SOFGYWHQSA-N
MW463.35 g/mol
LogP3.18
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 24506230) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
PubChem CID24506230
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILESO=C(C1CN(C(=O)/C=C/c2ccc(Br)s2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H19BrN2O4S/c21-18-7-5-14(28-18)6-8-19(24)23-13-17(20(25)22-9-11-26-12-10-22)27-16-4-2-1-3-15(16)23/h1-8,17H,9-13H2/b8-6+
InChIKeyOVQZTPJGMVDLQZ-SOFGYWHQSA-N
XLogP3.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one with MolForge

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Related Compounds

methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
CID 146099543
2-cyclohexylidene-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 56799024
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 9239473
morpholin-4-yl-[(2R)-4-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 27446701
[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446758
[4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 24506158
morpholin-4-yl-[(2R)-4-(quinoxaline-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 9450478

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 24506230) is (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is O=C(C1CN(C(=O)/C=C/c2ccc(Br)s2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is OVQZTPJGMVDLQZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c21-18-7-5-14(28-18)6-8-19(24)23-13-17(20(25)22-9-11-26-12-10-22)27-16-4-2-1-3-15(16)23/h1-8,17H,9-13H2/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 463.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 24506230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).