(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide

C16H13BrN2O3S2 — CID 20842472

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
SMILESCc1csc2nc(C(C)NC(=O)/C=C/c3ccc(Br)s3)oc(=O)c12
InChIInChI=1S/C16H13BrN2O3S2/c1-8-7-23-15-13(8)16(21)22-14(19-15)9(2)18-12(20)6-4-10-3-5-11(17)24-10/h3-7,9H,1-2H3,(H,18,20)/b6-4+
InChIKeyLWZIKKOZFXGOPM-GQCTYLIASA-N
MW425.33 g/mol
LogP4.27
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide (PubChem CID 20842472) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
PubChem CID20842472
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
SMILESCc1csc2nc(C(C)NC(=O)/C=C/c3ccc(Br)s3)oc(=O)c12
InChIInChI=1S/C16H13BrN2O3S2/c1-8-7-23-15-13(8)16(21)22-14(19-15)9(2)18-12(20)6-4-10-3-5-11(17)24-10/h3-7,9H,1-2H3,(H,18,20)/b6-4+
InChIKeyLWZIKKOZFXGOPM-GQCTYLIASA-N
XLogP4.27
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide (CID 20842472) is (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide is Cc1csc2nc(C(C)NC(=O)/C=C/c3ccc(Br)s3)oc(=O)c12.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide?
The InChIKey is LWZIKKOZFXGOPM-GQCTYLIASA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-8-7-23-15-13(8)16(21)22-14(19-15)9(2)18-12(20)6-4-10-3-5-11(17)24-10/h3-7,9H,1-2H3,(H,18,20)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide has a molecular weight of 425.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 20842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).