2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H27N5OS2 — CID 23155887

IUPAC2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCCN2CCN(c3ccccn3)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C22H27N5OS2/c28-20-19-16-6-1-2-7-17(16)30-21(19)25-22(24-20)29-15-5-10-26-11-13-27(14-12-26)18-8-3-4-9-23-18/h3-4,8-9H,1-2,5-7,10-15H2,(H,24,25,28)
InChIKeyMSESHVBBGQBTCY-UHFFFAOYSA-N
MW441.63 g/mol
LogP3.56
Rot. Bonds6

About 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23155887) has the molecular formula C22H27N5OS2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23155887
Molecular FormulaC22H27N5OS2
Molecular Weight441.63 g/mol
Exact Mass441.17
IUPAC Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCCN2CCN(c3ccccn3)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C22H27N5OS2/c28-20-19-16-6-1-2-7-17(16)30-21(19)25-22(24-20)29-15-5-10-26-11-13-27(14-12-26)18-8-3-4-9-23-18/h3-4,8-9H,1-2,5-7,10-15H2,(H,24,25,28)
InChIKeyMSESHVBBGQBTCY-UHFFFAOYSA-N
XLogP3.56
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10791248
6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 68742816
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 23155980
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride
CID 136985359
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
3-amino-2-[3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11341387
2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124568259
2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3980404
10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 50945640
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23155887) is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCCCN2CCN(c3ccccn3)CC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MSESHVBBGQBTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS2/c28-20-19-16-6-1-2-7-17(16)30-21(19)25-22(24-20)29-15-5-10-26-11-13-27(14-12-26)18-8-3-4-9-23-18/h3-4,8-9H,1-2,5-7,10-15H2,(H,24,25,28).
What are the key properties of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 441.63 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).