(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile

C16H13N3S2 — CID 40952467

IUPAC(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile
SMILESCc1ccc(C[C@H](C#N)Sc2ncnc3sccc23)cc1
InChIInChI=1S/C16H13N3S2/c1-11-2-4-12(5-3-11)8-13(9-17)21-16-14-6-7-20-15(14)18-10-19-16/h2-7,10,13H,8H2,1H3/t13-/m1/s1
InChIKeyXIBNBJUGENQFFH-CYBMUJFWSA-N
MW311.44 g/mol
LogP4.23
Rot. Bonds4

About (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile

(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile (PubChem CID 40952467) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile
PubChem CID40952467
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile
SMILESCc1ccc(C[C@H](C#N)Sc2ncnc3sccc23)cc1
InChIInChI=1S/C16H13N3S2/c1-11-2-4-12(5-3-11)8-13(9-17)21-16-14-6-7-20-15(14)18-10-19-16/h2-7,10,13H,8H2,1H3/t13-/m1/s1
InChIKeyXIBNBJUGENQFFH-CYBMUJFWSA-N
XLogP4.23
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile
CID 7889352
(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
CID 8521916
2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-amine
CID 82146821
(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522721
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 34273250
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
CID 8950511
2-(4-ethylphenyl)-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,3,4-oxadiazole
CID 17457537
(2S)-N-propan-2-yl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 40764470
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 4786771
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
(2S)-N-(2-cyanophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889368
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
CID 8004503

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile?
The IUPAC name of (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile (CID 40952467) is (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile.
What is the SMILES notation for (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile?
The canonical SMILES for (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile is Cc1ccc(C[C@H](C#N)Sc2ncnc3sccc23)cc1.
What is the InChIKey of (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile?
The InChIKey is XIBNBJUGENQFFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13N3S2/c1-11-2-4-12(5-3-11)8-13(9-17)21-16-14-6-7-20-15(14)18-10-19-16/h2-7,10,13H,8H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile?
(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile has a molecular weight of 311.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile is sourced from PubChem (CID 40952467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).