2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide

C26H25N3O3S2 — CID 22426793

IUPAC2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(-c2nc(OCC(=O)Nc3cccc(SC)c3)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C26H25N3O3S2/c1-31-18-12-10-16(11-13-18)24-28-25(23-20-8-3-4-9-21(20)34-26(23)29-24)32-15-22(30)27-17-6-5-7-19(14-17)33-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,27,30)
InChIKeyDODIMRCXXXHXOV-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.99
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide

2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 22426793) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID22426793
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(-c2nc(OCC(=O)Nc3cccc(SC)c3)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C26H25N3O3S2/c1-31-18-12-10-16(11-13-18)24-28-25(23-20-8-3-4-9-21(20)34-26(23)29-24)32-15-22(30)27-17-6-5-7-19(14-17)33-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,27,30)
InChIKeyDODIMRCXXXHXOV-UHFFFAOYSA-N
XLogP5.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide 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 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide (CID 22426793) is 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(-c2nc(OCC(=O)Nc3cccc(SC)c3)c3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is DODIMRCXXXHXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-31-18-12-10-16(11-13-18)24-28-25(23-20-8-3-4-9-21(20)34-26(23)29-24)32-15-22(30)27-17-6-5-7-19(14-17)33-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,27,30).
What are the key properties of 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide?
2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 22426793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).