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

C17H21N3O3S2 — CID 7212273

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)O[C@@H](C)C(=O)N3CCCC3)c2c1C
InChIInChI=1S/C17H21N3O3S2/c1-10-12(3)25-16-14(10)15(18-9-19-16)24-8-13(21)23-11(2)17(22)20-6-4-5-7-20/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyLVTVVVHSOBUSDX-NSHDSACASA-N
MW379.51 g/mol
LogP2.95
Rot. Bonds5

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

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7212273) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7212273
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)O[C@@H](C)C(=O)N3CCCC3)c2c1C
InChIInChI=1S/C17H21N3O3S2/c1-10-12(3)25-16-14(10)15(18-9-19-16)24-8-13(21)23-11(2)17(22)20-6-4-5-7-20/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyLVTVVVHSOBUSDX-NSHDSACASA-N
XLogP2.95
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212288
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 17431173
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212253
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 166191465
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2536623
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 1412618
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7212273) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1sc2ncnc(SCC(=O)O[C@@H](C)C(=O)N3CCCC3)c2c1C.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is LVTVVVHSOBUSDX-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-10-12(3)25-16-14(10)15(18-9-19-16)24-8-13(21)23-11(2)17(22)20-6-4-5-7-20/h9,11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 379.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7212273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).