butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

C18H18N2O3S — CID 7671833

IUPACbutyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C18H18N2O3S/c1-2-3-9-23-16(21)11-20-12-19-17-14(18(20)22)10-15(24-17)13-7-5-4-6-8-13/h4-8,10,12H,2-3,9,11H2,1H3
InChIKeyGITAZBWCFWCBGX-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.47
Rot. Bonds6

About butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7671833) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7671833
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namebutyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C18H18N2O3S/c1-2-3-9-23-16(21)11-20-12-19-17-14(18(20)22)10-15(24-17)13-7-5-4-6-8-13/h4-8,10,12H,2-3,9,11H2,1H3
InChIKeyGITAZBWCFWCBGX-UHFFFAOYSA-N
XLogP3.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 8644357
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27238858
6-amino-1,3-dimethyl-5-[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]pyrimidine-2,4-dione
CID 24584592
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
2-phenoxyethyl 3-(2-butoxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410837
3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886214
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 1412322
N-[4-[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]phenyl]propanamide
CID 7630229
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
6-phenyl-3-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 725323

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 7671833) is butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is CCCCOC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is GITAZBWCFWCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-3-9-23-16(21)11-20-12-19-17-14(18(20)22)10-15(24-17)13-7-5-4-6-8-13/h4-8,10,12H,2-3,9,11H2,1H3.
What are the key properties of butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 342.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7671833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).