methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate

C17H12N2O4S — CID 71920876

IUPACmethyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)s1
InChIInChI=1S/C17H12N2O4S/c1-22-17(21)13-7-6-10(24-13)8-19-9-18-14-11-4-2-3-5-12(11)23-15(14)16(19)20/h2-7,9H,8H2,1H3
InChIKeyMHXKNDJNOQDWMS-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.04
Rot. Bonds3

About methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate

methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate (PubChem CID 71920876) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
PubChem CID71920876
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Namemethyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)s1
InChIInChI=1S/C17H12N2O4S/c1-22-17(21)13-7-6-10(24-13)8-19-9-18-14-11-4-2-3-5-12(11)23-15(14)16(19)20/h2-7,9H,8H2,1H3
InChIKeyMHXKNDJNOQDWMS-UHFFFAOYSA-N
XLogP3.04
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate 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

ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
methyl 5-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]thiophene-2-carboxylate
CID 167901085
methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate
CID 4808349
N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
CID 32987169
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 111486425
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate (CID 71920876) is methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate is COC(=O)c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)s1.
What is the InChIKey of methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate?
The InChIKey is MHXKNDJNOQDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-22-17(21)13-7-6-10(24-13)8-19-9-18-14-11-4-2-3-5-12(11)23-15(14)16(19)20/h2-7,9H,8H2,1H3.
What are the key properties of methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate?
methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 71920876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).