(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C21H22N4OS2 — CID 7680519

IUPAC(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H22N4OS2/c1-13-14(2)27-19-18(13)20(24-16(4)23-19)28-15(3)21(26)25(12-8-11-22)17-9-6-5-7-10-17/h5-7,9-10,15H,8,12H2,1-4H3/t15-/m0/s1
InChIKeyLMRASDCLJZPZJB-HNNXBMFYSA-N
MW410.57 g/mol
LogP5.04
Rot. Bonds6

About (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 7680519) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID7680519
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H22N4OS2/c1-13-14(2)27-19-18(13)20(24-16(4)23-19)28-15(3)21(26)25(12-8-11-22)17-9-6-5-7-10-17/h5-7,9-10,15H,8,12H2,1-4H3/t15-/m0/s1
InChIKeyLMRASDCLJZPZJB-HNNXBMFYSA-N
XLogP5.04
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-cyanoethyl)-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952280
(2R)-N-benzyl-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7362687
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
CID 122135803
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 43030009
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7420219
N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42975890
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 7680519) is (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c2c(C)c(C)sc2n1.
What is the InChIKey of (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is LMRASDCLJZPZJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-13-14(2)27-19-18(13)20(24-16(4)23-19)28-15(3)21(26)25(12-8-11-22)17-9-6-5-7-10-17/h5-7,9-10,15H,8,12H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 410.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 7680519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).