3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C24H25N3OS — CID 70868928

IUPAC3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3cccc(NCCc4ccccc4)c3c2ncn1C1CCCCC1
InChIInChI=1S/C24H25N3OS/c28-24-23-22(26-16-27(24)18-10-5-2-6-11-18)21-19(12-7-13-20(21)29-23)25-15-14-17-8-3-1-4-9-17/h1,3-4,7-9,12-13,16,18,25H,2,5-6,10-11,14-15H2
InChIKeyJGJCFFAFAREIRD-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.77
Rot. Bonds5

About 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 70868928) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID70868928
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3cccc(NCCc4ccccc4)c3c2ncn1C1CCCCC1
InChIInChI=1S/C24H25N3OS/c28-24-23-22(26-16-27(24)18-10-5-2-6-11-18)21-19(12-7-13-20(21)29-23)25-15-14-17-8-3-1-4-9-17/h1,3-4,7-9,12-13,16,18,25H,2,5-6,10-11,14-15H2
InChIKeyJGJCFFAFAREIRD-UHFFFAOYSA-N
XLogP5.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 143160527
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
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12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143431624
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
CID 160589357
2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4208322
13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
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2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
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CID 157357915
CID 157357915
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 70868928) is 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3cccc(NCCc4ccccc4)c3c2ncn1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is JGJCFFAFAREIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c28-24-23-22(26-16-27(24)18-10-5-2-6-11-18)21-19(12-7-13-20(21)29-23)25-15-14-17-8-3-1-4-9-17/h1,3-4,7-9,12-13,16,18,25H,2,5-6,10-11,14-15H2.
What are the key properties of 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 403.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 70868928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).