methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

C17H16N2O3S2 — CID 1042655

IUPACmethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N2O3S2/c1-9-10(2)24-15-13(9)14(20)18-17(19-15)23-8-11-4-6-12(7-5-11)16(21)22-3/h4-7H,8H2,1-3H3,(H,18,19,20)
InChIKeyVXOUXLOPIWTFJX-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 1042655) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID1042655
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Namemethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N2O3S2/c1-9-10(2)24-15-13(9)14(20)18-17(19-15)23-8-11-4-6-12(7-5-11)16(21)22-3/h4-7H,8H2,1-3H3,(H,18,19,20)
InChIKeyVXOUXLOPIWTFJX-UHFFFAOYSA-N
XLogP3.68
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 1042655) is methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is VXOUXLOPIWTFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9-10(2)24-15-13(9)14(20)18-17(19-15)23-8-11-4-6-12(7-5-11)16(21)22-3/h4-7H,8H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 360.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 1042655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).