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

C12H17N3O4S2 — CID 9143879

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nccc(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O4S2/c1-2-15(9-4-6-21(18,19)8-9)11(17)7-20-12-13-5-3-10(16)14-12/h3,5,9H,2,4,6-8H2,1H3,(H,13,14,16)/t9-/m1/s1
InChIKeyRURZQPVJGLFIIY-SECBINFHSA-N
MW331.42 g/mol
LogP-0.10
Rot. Bonds5

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

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 9143879) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID9143879
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nccc(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O4S2/c1-2-15(9-4-6-21(18,19)8-9)11(17)7-20-12-13-5-3-10(16)14-12/h3,5,9H,2,4,6-8H2,1H3,(H,13,14,16)/t9-/m1/s1
InChIKeyRURZQPVJGLFIIY-SECBINFHSA-N
XLogP-0.10
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 9143879) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCN(C(=O)CSc1nccc(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is RURZQPVJGLFIIY-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-2-15(9-4-6-21(18,19)8-9)11(17)7-20-12-13-5-3-10(16)14-12/h3,5,9H,2,4,6-8H2,1H3,(H,13,14,16)/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 331.42 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9143879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).