(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile

C13H15N3S2 — CID 8952049

IUPAC(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
SMILESCc1nc(SC[C@@H](C)C#N)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H15N3S2/c1-7(5-14)6-17-12-11-8(2)9(3)18-13(11)16-10(4)15-12/h7H,6H2,1-4H3/t7-/m0/s1
InChIKeyBBWQSBRXDXFFCQ-ZETCQYMHSA-N
MW277.42 g/mol
LogP3.87
Rot. Bonds3

About (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile

(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile (PubChem CID 8952049) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
PubChem CID8952049
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
SMILESCc1nc(SC[C@@H](C)C#N)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H15N3S2/c1-7(5-14)6-17-12-11-8(2)9(3)18-13(11)16-10(4)15-12/h7H,6H2,1-4H3/t7-/m0/s1
InChIKeyBBWQSBRXDXFFCQ-ZETCQYMHSA-N
XLogP3.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
CID 2470719
1-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 42887380
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680376
4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 82027844
N-[(2S)-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680321
(2R)-N-(2-cyanoethyl)-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952280
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 8951715
N-(2-methylpropylcarbamoyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4821691
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742890
N-(1-cyanocyclohexyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4821335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
The IUPAC name of (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile (CID 8952049) is (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile is Cc1nc(SC[C@@H](C)C#N)c2c(C)c(C)sc2n1.
What is the InChIKey of (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
The InChIKey is BBWQSBRXDXFFCQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-7(5-14)6-17-12-11-8(2)9(3)18-13(11)16-10(4)15-12/h7H,6H2,1-4H3/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile has a molecular weight of 277.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile is sourced from PubChem (CID 8952049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).