6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane

C12H17N3O2S — CID 144744924

IUPAC6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane
SMILESC1CCCOCC1.Nc1cc2nc[nH]c(=O)c2s1
InChIInChI=1S/C6H5N3OS.C6H12O/c7-4-1-3-5(11-4)6(10)9-2-8-3;1-2-4-6-7-5-3-1/h1-2H,7H2,(H,8,9,10);1-6H2
InChIKeyHDCXWUBHUQEVHF-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.14
Rot. Bonds

About 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane

6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane (PubChem CID 144744924) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane.

Molecular Properties

Compound Name6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane
PubChem CID144744924
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane
SMILESC1CCCOCC1.Nc1cc2nc[nH]c(=O)c2s1
InChIInChI=1S/C6H5N3OS.C6H12O/c7-4-1-3-5(11-4)6(10)9-2-8-3;1-2-4-6-7-5-3-1/h1-2H,7H2,(H,8,9,10);1-6H2
InChIKeyHDCXWUBHUQEVHF-UHFFFAOYSA-N
XLogP2.14
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane?
The IUPAC name of 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane (CID 144744924) is 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane.
What is the SMILES notation for 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane?
The canonical SMILES for 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane is C1CCCOCC1.Nc1cc2nc[nH]c(=O)c2s1.
What is the InChIKey of 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane?
The InChIKey is HDCXWUBHUQEVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS.C6H12O/c7-4-1-3-5(11-4)6(10)9-2-8-3;1-2-4-6-7-5-3-1/h1-2H,7H2,(H,8,9,10);1-6H2.
What are the key properties of 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane?
6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane has a molecular weight of 267.35 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-thieno[3,2-d]pyrimidin-4-one;oxepane is sourced from PubChem (CID 144744924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).