2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride

C22H20ClN4OS2- — CID 53352604

IUPAC2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride
SMILESCN(C)CCn1c(SCc2ccccc2C#N)nc2c(sc3ccccc32)c1=O.[Cl-]
InChIInChI=1S/C22H20N4OS2.ClH/c1-25(2)11-12-26-21(27)20-19(17-9-5-6-10-18(17)29-20)24-22(26)28-14-16-8-4-3-7-15(16)13-23;/h3-10H,11-12,14H2,1-2H3;1H/p-1
InChIKeyXWAHMDIJMTURDX-UHFFFAOYSA-M
MW456.02 g/mol
LogP1.34
Rot. Bonds6

About 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride

2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride (PubChem CID 53352604) has the molecular formula C22H20ClN4OS2- and a molecular weight of 456.02 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride
PubChem CID53352604
Molecular FormulaC22H20ClN4OS2-
Molecular Weight456.02 g/mol
Exact Mass455.08
IUPAC Name2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride
SMILESCN(C)CCn1c(SCc2ccccc2C#N)nc2c(sc3ccccc32)c1=O.[Cl-]
InChIInChI=1S/C22H20N4OS2.ClH/c1-25(2)11-12-26-21(27)20-19(17-9-5-6-10-18(17)29-20)24-22(26)28-14-16-8-4-3-7-15(16)13-23;/h3-10H,11-12,14H2,1-2H3;1H/p-1
InChIKeyXWAHMDIJMTURDX-UHFFFAOYSA-M
XLogP1.34
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049154
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049158
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3516967
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
3-[2-(dimethylamino)ethyl]-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365347
2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 33337718
2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3596173
2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3895934
2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4651127
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride?
The IUPAC name of 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride (CID 53352604) is 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride?
The canonical SMILES for 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride is CN(C)CCn1c(SCc2ccccc2C#N)nc2c(sc3ccccc32)c1=O.[Cl-].
What is the InChIKey of 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride?
The InChIKey is XWAHMDIJMTURDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N4OS2.ClH/c1-25(2)11-12-26-21(27)20-19(17-9-5-6-10-18(17)29-20)24-22(26)28-14-16-8-4-3-7-15(16)13-23;/h3-10H,11-12,14H2,1-2H3;1H/p-1.
What are the key properties of 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride?
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride has a molecular weight of 456.02 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile chloride is sourced from PubChem (CID 53352604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).