[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C20H21N3OS2 — CID 32971255

IUPAC[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1sc2ncnc(SCc3ccc(C(=O)N4CCCC4)cc3)c2c1C
InChIInChI=1S/C20H21N3OS2/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-11-15-5-7-16(8-6-15)20(24)23-9-3-4-10-23/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyWQXOAUHNKWCJRG-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.84
Rot. Bonds4

About [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 32971255) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID32971255
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1sc2ncnc(SCc3ccc(C(=O)N4CCCC4)cc3)c2c1C
InChIInChI=1S/C20H21N3OS2/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-11-15-5-7-16(8-6-15)20(24)23-9-3-4-10-23/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyWQXOAUHNKWCJRG-UHFFFAOYSA-N
XLogP4.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 34009296
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
[(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-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8577801
5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 55920846
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 39158939
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2696427
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 39050452

Frequently Asked Questions

What is the IUPAC name of [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 32971255) is [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is Cc1sc2ncnc(SCc3ccc(C(=O)N4CCCC4)cc3)c2c1C.
What is the InChIKey of [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WQXOAUHNKWCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-11-15-5-7-16(8-6-15)20(24)23-9-3-4-10-23/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 383.54 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 32971255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).