7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H13N3O2S2 — CID 66550768

IUPAC7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C17H13N3O2S2/c1-24(21,22)12-4-2-3-10(7-12)11-5-6-13-14(8-11)23-16-15(13)19-9-20-17(16)18/h2-9H,1H3,(H2,18,19,20)
InChIKeyDJMDNVUOCCVFSW-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.50
Rot. Bonds2

About 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 66550768) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID66550768
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C17H13N3O2S2/c1-24(21,22)12-4-2-3-10(7-12)11-5-6-13-14(8-11)23-16-15(13)19-9-20-17(16)18/h2-9H,1H3,(H2,18,19,20)
InChIKeyDJMDNVUOCCVFSW-UHFFFAOYSA-N
XLogP3.50
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 66550768) is 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1.
What is the InChIKey of 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is DJMDNVUOCCVFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-24(21,22)12-4-2-3-10(7-12)11-5-6-13-14(8-11)23-16-15(13)19-9-20-17(16)18/h2-9H,1H3,(H2,18,19,20).
What are the key properties of 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 355.44 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 66550768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).