(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid

C11H8Cl2N2O2S — CID 90287356

IUPAC(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2sc3nc(Cl)nc(Cl)c3c2C1
InChIInChI=1S/C11H8Cl2N2O2S/c12-8-7-5-3-4(10(16)17)1-2-6(5)18-9(7)15-11(13)14-8/h4H,1-3H2,(H,16,17)/t4-/m1/s1
InChIKeyAXTXVUMERHCZEZ-SCSAIBSYSA-N
MW303.17 g/mol
LogP3.19
Rot. Bonds1

About (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid

(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90287356) has the molecular formula C11H8Cl2N2O2S and a molecular weight of 303.17 g/mol. Its IUPAC name is (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90287356
Molecular FormulaC11H8Cl2N2O2S
Molecular Weight303.17 g/mol
Exact Mass301.97
IUPAC Name(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2sc3nc(Cl)nc(Cl)c3c2C1
InChIInChI=1S/C11H8Cl2N2O2S/c12-8-7-5-3-4(10(16)17)1-2-6(5)18-9(7)15-11(13)14-8/h4H,1-3H2,(H,16,17)/t4-/m1/s1
InChIKeyAXTXVUMERHCZEZ-SCSAIBSYSA-N
XLogP3.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid 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

[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
CID 90287354
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 12724236
(7S)-4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 135240134
(5R)-4,5,6,7-tetrahydro-1,2,3-benzothiadiazole-5-carboxylic acid
CID 40607834
(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 158025709
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 82065569
10-chloro-12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065723
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 59167670

Frequently Asked Questions

What is the IUPAC name of (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid (CID 90287356) is (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)[C@@H]1CCc2sc3nc(Cl)nc(Cl)c3c2C1.
What is the InChIKey of (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is AXTXVUMERHCZEZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2S/c12-8-7-5-3-4(10(16)17)1-2-6(5)18-9(7)15-11(13)14-8/h4H,1-3H2,(H,16,17)/t4-/m1/s1.
What are the key properties of (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 303.17 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90287356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).