(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H23N3S — CID 703876

IUPAC(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1
InChIInChI=1S/C17H23N3S/c1-12-6-7-13-14(10-12)21-17-15(13)16(18-11-19-17)20-8-4-2-3-5-9-20/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyLBIYZYHEFGVVSX-GFCCVEGCSA-N
MW301.46 g/mol
LogP4.20
Rot. Bonds1

About (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 703876) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID703876
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1
InChIInChI=1S/C17H23N3S/c1-12-6-7-13-14(10-12)21-17-15(13)16(18-11-19-17)20-8-4-2-3-5-9-20/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyLBIYZYHEFGVVSX-GFCCVEGCSA-N
XLogP4.20
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-4-(azepan-1-yl)-7-methyl-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

(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7168076
2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16590070
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-[4-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 6986376
(6R)-6-methyl-4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7317836
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201

Frequently Asked Questions

What is the IUPAC name of (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 703876) is (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@@H]1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1.
What is the InChIKey of (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is LBIYZYHEFGVVSX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12-6-7-13-14(10-12)21-17-15(13)16(18-11-19-17)20-8-4-2-3-5-9-20/h11-12H,2-10H2,1H3/t12-/m1/s1.
What are the key properties of (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 301.46 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 703876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).