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

C17H17N3O3S — CID 6478347

IUPAC(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1csc2nc([C@H](C)NC(=O)/C=C/c3cccn3C)oc(=O)c12
InChIInChI=1S/C17H17N3O3S/c1-10-9-24-16-14(10)17(22)23-15(19-16)11(2)18-13(21)7-6-12-5-4-8-20(12)3/h4-9,11H,1-3H3,(H,18,21)/b7-6+/t11-/m0/s1
InChIKeyKCYKLHNWERQWPY-MLRMMBSGSA-N
MW343.41 g/mol
LogP2.79
Rot. Bonds4

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

(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide (PubChem CID 6478347) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
PubChem CID6478347
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1csc2nc([C@H](C)NC(=O)/C=C/c3cccn3C)oc(=O)c12
InChIInChI=1S/C17H17N3O3S/c1-10-9-24-16-14(10)17(22)23-15(19-16)11(2)18-13(21)7-6-12-5-4-8-20(12)3/h4-9,11H,1-3H3,(H,18,21)/b7-6+/t11-/m0/s1
InChIKeyKCYKLHNWERQWPY-MLRMMBSGSA-N
XLogP2.79
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.79
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-(1-methylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide (CID 6478347) is (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-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-(1-methylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide is Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccn3C)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-(1-methylpyrrol-2-yl)prop-2-enamide?
The InChIKey is KCYKLHNWERQWPY-MLRMMBSGSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-9-24-16-14(10)17(22)23-15(19-16)11(2)18-13(21)7-6-12-5-4-8-20(12)3/h4-9,11H,1-3H3,(H,18,21)/b7-6+/t11-/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-(1-methylpyrrol-2-yl)prop-2-enamide?
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide has a molecular weight of 343.41 g/mol, XLogP of 2.79, 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-(1-methylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 6478347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).