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

C21H17N3O3S — CID 6478349

IUPAC(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide
SMILESCc1csc2nc([C@H](C)NC(=O)/C=C/c3ccnc4ccccc34)oc(=O)c12
InChIInChI=1S/C21H17N3O3S/c1-12-11-28-20-18(12)21(26)27-19(24-20)13(2)23-17(25)8-7-14-9-10-22-16-6-4-3-5-15(14)16/h3-11,13H,1-2H3,(H,23,25)/b8-7+/t13-/m0/s1
InChIKeyOSOBYCAELZSMAY-GWJCSSMESA-N
MW391.45 g/mol
LogP4.00
Rot. Bonds4

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

(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide (PubChem CID 6478349) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide
PubChem CID6478349
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide
SMILESCc1csc2nc([C@H](C)NC(=O)/C=C/c3ccnc4ccccc34)oc(=O)c12
InChIInChI=1S/C21H17N3O3S/c1-12-11-28-20-18(12)21(26)27-19(24-20)13(2)23-17(25)8-7-14-9-10-22-16-6-4-3-5-15(14)16/h3-11,13H,1-2H3,(H,23,25)/b8-7+/t13-/m0/s1
InChIKeyOSOBYCAELZSMAY-GWJCSSMESA-N
XLogP4.00
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.00
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)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide (CID 6478349) is (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide is Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccnc4ccccc34)oc(=O)c12.
What is the InChIKey of (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide?
The InChIKey is OSOBYCAELZSMAY-GWJCSSMESA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-11-28-20-18(12)21(26)27-19(24-20)13(2)23-17(25)8-7-14-9-10-22-16-6-4-3-5-15(14)16/h3-11,13H,1-2H3,(H,23,25)/b8-7+/t13-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide?
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide is sourced from PubChem (CID 6478349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).