2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C12H9N3O2S2 — CID 70299663

IUPAC2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2scc(-c3nc(C)cs3)c2c(=O)[nH]1
InChIInChI=1S/C12H9N3O2S2/c1-5-3-18-11(13-5)7-4-19-12-8(7)10(17)14-9(15-12)6(2)16/h3-4,16H,2H2,1H3,(H,14,15,17)
InChIKeyNGROTRDSMKCSQQ-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.95
Rot. Bonds2

About 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 70299663) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID70299663
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2scc(-c3nc(C)cs3)c2c(=O)[nH]1
InChIInChI=1S/C12H9N3O2S2/c1-5-3-18-11(13-5)7-4-19-12-8(7)10(17)14-9(15-12)6(2)16/h3-4,16H,2H2,1H3,(H,14,15,17)
InChIKeyNGROTRDSMKCSQQ-UHFFFAOYSA-N
XLogP2.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 70299663) is 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is C=C(O)c1nc2scc(-c3nc(C)cs3)c2c(=O)[nH]1.
What is the InChIKey of 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NGROTRDSMKCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-5-3-18-11(13-5)7-4-19-12-8(7)10(17)14-9(15-12)6(2)16/h3-4,16H,2H2,1H3,(H,14,15,17).
What are the key properties of 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 291.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 70299663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).