(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C15H19N3OS2 — CID 7887273

IUPAC(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1sc2ncnc(S[C@@H](C)C(=O)N3CCCC3)c2c1C
InChIInChI=1S/C15H19N3OS2/c1-9-10(2)20-13-12(9)14(17-8-16-13)21-11(3)15(19)18-6-4-5-7-18/h8,11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyXYTPQUYHBDIQKE-NSHDSACASA-N
MW321.47 g/mol
LogP3.41
Rot. Bonds3

About (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7887273) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7887273
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1sc2ncnc(S[C@@H](C)C(=O)N3CCCC3)c2c1C
InChIInChI=1S/C15H19N3OS2/c1-9-10(2)20-13-12(9)14(17-8-16-13)21-11(3)15(19)18-6-4-5-7-18/h8,11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyXYTPQUYHBDIQKE-NSHDSACASA-N
XLogP3.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 112783376
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212273
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
(2R)-N-(cyclohexylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7887310
N-(cyclopropylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 17400239
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 7887430
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
CID 8944380
(2S)-1-(4-ethylpiperazin-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886870
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 7887273) is (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1sc2ncnc(S[C@@H](C)C(=O)N3CCCC3)c2c1C.
What is the InChIKey of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XYTPQUYHBDIQKE-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-9-10(2)20-13-12(9)14(17-8-16-13)21-11(3)15(19)18-6-4-5-7-18/h8,11H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 321.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7887273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).