3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H20N4OS2 — CID 3259119

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)cc1Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C17H20N4OS2/c1-9-4-5-12-13(6-9)24-15-14(12)16(22)21(17(23)18-15)8-11-7-20(3)19-10(11)2/h7,9H,4-6,8H2,1-3H3,(H,18,23)
InChIKeySXOPCYKAROOZFK-UHFFFAOYSA-N
MW360.51 g/mol
LogP3.34
Rot. Bonds2

About 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3259119) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3259119
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)cc1Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C17H20N4OS2/c1-9-4-5-12-13(6-9)24-15-14(12)16(22)21(17(23)18-15)8-11-7-20(3)19-10(11)2/h7,9H,4-6,8H2,1-3H3,(H,18,23)
InChIKeySXOPCYKAROOZFK-UHFFFAOYSA-N
XLogP3.34
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one 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 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3259119) is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nn(C)cc1Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SXOPCYKAROOZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-9-4-5-12-13(6-9)24-15-14(12)16(22)21(17(23)18-15)8-11-7-20(3)19-10(11)2/h7,9H,4-6,8H2,1-3H3,(H,18,23).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 360.51 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3259119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).