3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H27N5OS — CID 45248373

IUPAC3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C24H27N5OS/c1-15-20(16(2)28(3)27-15)12-25-18-9-10-19-21(11-18)31-23-22(19)24(30)29(14-26-23)13-17-7-5-4-6-8-17/h4-8,14,18,25H,9-13H2,1-3H3
InChIKeyKVNQEAJJDJVZBD-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.50
Rot. Bonds5

About 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45248373) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45248373
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C24H27N5OS/c1-15-20(16(2)28(3)27-15)12-25-18-9-10-19-21(11-18)31-23-22(19)24(30)29(14-26-23)13-17-7-5-4-6-8-17/h4-8,14,18,25H,9-13H2,1-3H3
InChIKeyKVNQEAJJDJVZBD-UHFFFAOYSA-N
XLogP3.50
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[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-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45248373) is 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1.
What is the InChIKey of 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KVNQEAJJDJVZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-15-20(16(2)28(3)27-15)12-25-18-9-10-19-21(11-18)31-23-22(19)24(30)29(14-26-23)13-17-7-5-4-6-8-17/h4-8,14,18,25H,9-13H2,1-3H3.
What are the key properties of 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45248373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).