2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H25F2N3O2S — CID 18082851

IUPAC2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(C(C)N(C)Cc4ccc(OC(F)F)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H25F2N3O2S/c1-12-4-9-16-17(10-12)30-21-18(16)20(28)25-19(26-21)13(2)27(3)11-14-5-7-15(8-6-14)29-22(23)24/h5-8,12-13,22H,4,9-11H2,1-3H3,(H,25,26,28)
InChIKeyBJFQPIXUROITHF-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.90
Rot. Bonds6

About 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18082851) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID18082851
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Name2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(C(C)N(C)Cc4ccc(OC(F)F)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H25F2N3O2S/c1-12-4-9-16-17(10-12)30-21-18(16)20(28)25-19(26-21)13(2)27(3)11-14-5-7-15(8-6-14)29-22(23)24/h5-8,12-13,22H,4,9-11H2,1-3H3,(H,25,26,28)
InChIKeyBJFQPIXUROITHF-UHFFFAOYSA-N
XLogP4.90
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[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

Related Compounds

(7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41103213
N-methyl-2-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]acetamide
CID 78826587
3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride
CID 119911682
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
2-[1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24522124
7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46807735
7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78807646
N-ethyl-2-[ethyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]acetamide
CID 78795287
(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31481004
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate
CID 7950871
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18082851) is 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)N(C)Cc4ccc(OC(F)F)cc4)[nH]c(=O)c23)C1.
What is the InChIKey of 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BJFQPIXUROITHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-12-4-9-16-17(10-12)30-21-18(16)20(28)25-19(26-21)13(2)27(3)11-14-5-7-15(8-6-14)29-22(23)24/h5-8,12-13,22H,4,9-11H2,1-3H3,(H,25,26,28).
What are the key properties of 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18082851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).