formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C20H23N3O4S — CID 154908933

IUPACformic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCN1CCOCC(Cn2cnc3sc(-c4ccccc4)cc3c2=O)C1.O=CO
InChIInChI=1S/C19H21N3O2S.CH2O2/c1-21-7-8-24-12-14(10-21)11-22-13-20-18-16(19(22)23)9-17(25-18)15-5-3-2-4-6-15;2-1-3/h2-6,9,13-14H,7-8,10-12H2,1H3;1H,(H,2,3)
InChIKeyRXLXFUPTUZHPAR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.40
Rot. Bonds3

About formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 154908933) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameformic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID154908933
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameformic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCN1CCOCC(Cn2cnc3sc(-c4ccccc4)cc3c2=O)C1.O=CO
InChIInChI=1S/C19H21N3O2S.CH2O2/c1-21-7-8-24-12-14(10-21)11-22-13-20-18-16(19(22)23)9-17(25-18)15-5-3-2-4-6-15;2-1-3/h2-6,9,13-14H,7-8,10-12H2,1H3;1H,(H,2,3)
InChIKeyRXLXFUPTUZHPAR-UHFFFAOYSA-N
XLogP2.40
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 154909364
3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886214
3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 948701
6-phenyl-3-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 725323
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
N-cycloheptyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7886203
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27238858
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630234
butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7671833
3-[(5-acetyl-2-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886220

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 154908933) is formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is CN1CCOCC(Cn2cnc3sc(-c4ccccc4)cc3c2=O)C1.O=CO.
What is the InChIKey of formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RXLXFUPTUZHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.CH2O2/c1-21-7-8-24-12-14(10-21)11-22-13-20-18-16(19(22)23)9-17(25-18)15-5-3-2-4-6-15;2-1-3/h2-6,9,13-14H,7-8,10-12H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154908933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).