1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C24H23N3O3S3 — CID 25496956

IUPAC1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H23N3O3S3/c1-15-10-19(16(2)27(15)18-8-9-33(29,30)13-18)21(28)12-32-24-22-20(17-6-4-3-5-7-17)11-31-23(22)25-14-26-24/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3/t18-/m1/s1
InChIKeyJGAPVBUEJIBNHP-GOSISDBHSA-N
MW497.67 g/mol
LogP5.11
Rot. Bonds6

About 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 25496956) has the molecular formula C24H23N3O3S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID25496956
Molecular FormulaC24H23N3O3S3
Molecular Weight497.67 g/mol
Exact Mass497.09
IUPAC Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H23N3O3S3/c1-15-10-19(16(2)27(15)18-8-9-33(29,30)13-18)21(28)12-32-24-22-20(17-6-4-3-5-7-17)11-31-23(22)25-14-26-24/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3/t18-/m1/s1
InChIKeyJGAPVBUEJIBNHP-GOSISDBHSA-N
XLogP5.11
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 25496956) is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is JGAPVBUEJIBNHP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N3O3S3/c1-15-10-19(16(2)27(15)18-8-9-33(29,30)13-18)21(28)12-32-24-22-20(17-6-4-3-5-7-17)11-31-23(22)25-14-26-24/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 497.67 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 25496956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).