(4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate

C15H13NO3S2 — CID 174427892

IUPAC(4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate
SMILESCC(=O)OC1=C(O)c2sc(-c3ccccc3)cc2SN1C
InChIInChI=1S/C15H13NO3S2/c1-9(17)19-15-13(18)14-12(21-16(15)2)8-11(20-14)10-6-4-3-5-7-10/h3-8,18H,1-2H3
InChIKeyNYARFDOVBCWKDB-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.11
Rot. Bonds2

About (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate

(4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate (PubChem CID 174427892) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate
PubChem CID174427892
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name(4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate
SMILESCC(=O)OC1=C(O)c2sc(-c3ccccc3)cc2SN1C
InChIInChI=1S/C15H13NO3S2/c1-9(17)19-15-13(18)14-12(21-16(15)2)8-11(20-14)10-6-4-3-5-7-10/h3-8,18H,1-2H3
InChIKeyNYARFDOVBCWKDB-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate?
The IUPAC name of (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate (CID 174427892) is (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate.
What is the SMILES notation for (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate?
The canonical SMILES for (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate is CC(=O)OC1=C(O)c2sc(-c3ccccc3)cc2SN1C.
What is the InChIKey of (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate?
The InChIKey is NYARFDOVBCWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-9(17)19-15-13(18)14-12(21-16(15)2)8-11(20-14)10-6-4-3-5-7-10/h3-8,18H,1-2H3.
What are the key properties of (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate?
(4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate has a molecular weight of 319.41 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methyl-6-phenylthieno[2,3-e]thiazin-3-yl) acetate is sourced from PubChem (CID 174427892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).