1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

C20H21N3O3S2 — CID 17445296

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CSc2ncnc3sccc23)c1
InChIInChI=1S/C20H21N3O3S2/c1-25-13-5-6-17(26-2)15(10-13)16-4-3-8-23(16)18(24)11-28-20-14-7-9-27-19(14)21-12-22-20/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3
InChIKeyCNZKVRXTDFRZBO-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.16
Rot. Bonds6

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 17445296) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
PubChem CID17445296
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CSc2ncnc3sccc23)c1
InChIInChI=1S/C20H21N3O3S2/c1-25-13-5-6-17(26-2)15(10-13)16-4-3-8-23(16)18(24)11-28-20-14-7-9-27-19(14)21-12-22-20/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3
InChIKeyCNZKVRXTDFRZBO-UHFFFAOYSA-N
XLogP4.16
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27958065
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40809748
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8809493
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17411645
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 41139091
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 87019299
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 43033070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone (CID 17445296) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone is COc1ccc(OC)c(C2CCCN2C(=O)CSc2ncnc3sccc23)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is CNZKVRXTDFRZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-25-13-5-6-17(26-2)15(10-13)16-4-3-8-23(16)18(24)11-28-20-14-7-9-27-19(14)21-12-22-20/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 415.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 17445296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).