4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H16N4S — CID 126819385

IUPAC4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cnc2c(c1)CN(c1ncnc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C17H16N4S/c1-2-6-14-12(5-1)15-16(19-10-20-17(15)22-14)21-8-11-4-3-7-18-13(11)9-21/h3-4,7,10H,1-2,5-6,8-9H2
InChIKeyVFMCARQSVIXOOD-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.49
Rot. Bonds1

About 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 126819385) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID126819385
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cnc2c(c1)CN(c1ncnc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C17H16N4S/c1-2-6-14-12(5-1)15-16(19-10-20-17(15)22-14)21-8-11-4-3-7-18-13(11)9-21/h3-4,7,10H,1-2,5-6,8-9H2
InChIKeyVFMCARQSVIXOOD-UHFFFAOYSA-N
XLogP3.49
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine 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

4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
12-(5-bromo-1,3-dihydroisoindol-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133471683
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141
1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
CID 122154377
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 2561714

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 126819385) is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1cnc2c(c1)CN(c1ncnc3sc4c(c13)CCCC4)C2.
What is the InChIKey of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is VFMCARQSVIXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-2-6-14-12(5-1)15-16(19-10-20-17(15)22-14)21-8-11-4-3-7-18-13(11)9-21/h3-4,7,10H,1-2,5-6,8-9H2.
What are the key properties of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 308.41 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 126819385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).