N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C11H15N3O4S2 — CID 9143370

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@]1(NC(=O)CSc2nccc(=O)[nH]2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O4S2/c1-11(3-5-20(17,18)7-11)14-9(16)6-19-10-12-4-2-8(15)13-10/h2,4H,3,5-7H2,1H3,(H,14,16)(H,12,13,15)/t11-/m0/s1
InChIKeyPULJMWRNOKLMKI-NSHDSACASA-N
MW317.39 g/mol
LogP-0.44
Rot. Bonds4

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 9143370) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID9143370
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@]1(NC(=O)CSc2nccc(=O)[nH]2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O4S2/c1-11(3-5-20(17,18)7-11)14-9(16)6-19-10-12-4-2-8(15)13-10/h2,4H,3,5-7H2,1H3,(H,14,16)(H,12,13,15)/t11-/m0/s1
InChIKeyPULJMWRNOKLMKI-NSHDSACASA-N
XLogP-0.44
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 9143370) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@]1(NC(=O)CSc2nccc(=O)[nH]2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PULJMWRNOKLMKI-NSHDSACASA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-11(3-5-20(17,18)7-11)14-9(16)6-19-10-12-4-2-8(15)13-10/h2,4H,3,5-7H2,1H3,(H,14,16)(H,12,13,15)/t11-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 317.39 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9143370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).