3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

C21H21N3OS2 — CID 7897851

IUPAC3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
SMILESCc1ccc(-n2c(SCCC#N)nc3sc4c(c3c2=O)CCCC4)cc1C
InChIInChI=1S/C21H21N3OS2/c1-13-8-9-15(12-14(13)2)24-20(25)18-16-6-3-4-7-17(16)27-19(18)23-21(24)26-11-5-10-22/h8-9,12H,3-7,11H2,1-2H3
InChIKeyGHILUOGTXHIHNX-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.95
Rot. Bonds4

About 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (PubChem CID 7897851) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
PubChem CID7897851
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
SMILESCc1ccc(-n2c(SCCC#N)nc3sc4c(c3c2=O)CCCC4)cc1C
InChIInChI=1S/C21H21N3OS2/c1-13-8-9-15(12-14(13)2)24-20(25)18-16-6-3-4-7-17(16)27-19(18)23-21(24)26-11-5-10-22/h8-9,12H,3-7,11H2,1-2H3
InChIKeyGHILUOGTXHIHNX-UHFFFAOYSA-N
XLogP4.95
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 9407630
5-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]pentanenitrile
CID 112780672
2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 4270186
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 35721369
N-(cyclopropylmethyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 31489033
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3475181
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 5035623
3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7170552
2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2597803
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
3-(4-methylphenyl)-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3276165

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (CID 7897851) is 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is Cc1ccc(-n2c(SCCC#N)nc3sc4c(c3c2=O)CCCC4)cc1C.
What is the InChIKey of 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
The InChIKey is GHILUOGTXHIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-13-8-9-15(12-14(13)2)24-20(25)18-16-6-3-4-7-17(16)27-19(18)23-21(24)26-11-5-10-22/h8-9,12H,3-7,11H2,1-2H3.
What are the key properties of 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile has a molecular weight of 395.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7897851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).