2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C24H25ClN3OS2+ — CID 5049154

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2Cl)n1CCC[NH+]1CCCC1
InChIInChI=1S/C24H24ClN3OS2/c25-19-10-3-1-8-17(19)16-30-24-26-21-18-9-2-4-11-20(18)31-22(21)23(29)28(24)15-7-14-27-12-5-6-13-27/h1-4,8-11H,5-7,12-16H2/p+1
InChIKeySWUBOHDEJIXFIK-UHFFFAOYSA-O
MW471.07 g/mol
LogP4.63
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 5049154) has the molecular formula C24H25ClN3OS2+ and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID5049154
Molecular FormulaC24H25ClN3OS2+
Molecular Weight471.07 g/mol
Exact Mass470.11
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2Cl)n1CCC[NH+]1CCCC1
InChIInChI=1S/C24H24ClN3OS2/c25-19-10-3-1-8-17(19)16-30-24-26-21-18-9-2-4-11-20(18)31-22(21)23(29)28(24)15-7-14-27-12-5-6-13-27/h1-4,8-11H,5-7,12-16H2/p+1
InChIKeySWUBOHDEJIXFIK-UHFFFAOYSA-O
XLogP4.63
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049158
2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3596173
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3516967
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride
CID 53352604
N-(4-methoxyphenyl)-2-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634809
N-(2-chlorophenyl)-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134868
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3516966
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3503860
4-[(2-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769900

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 5049154) is 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3ccccc3c2nc(SCc2ccccc2Cl)n1CCC[NH+]1CCCC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is SWUBOHDEJIXFIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClN3OS2/c25-19-10-3-1-8-17(19)16-30-24-26-21-18-9-2-4-11-20(18)31-22(21)23(29)28(24)15-7-14-27-12-5-6-13-27/h1-4,8-11H,5-7,12-16H2/p+1.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 471.07 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5049154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).