N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide

C12H13N3O4S2 — CID 4570561

IUPACN-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
SMILESO=C(COc1ncnc2sccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O4S2/c16-10(15-8-2-4-21(17,18)6-8)5-19-11-9-1-3-20-12(9)14-7-13-11/h1,3,7-8H,2,4-6H2,(H,15,16)
InChIKeyPDZRTYXDPQUUEF-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.37
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide

N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide (PubChem CID 4570561) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
PubChem CID4570561
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
SMILESO=C(COc1ncnc2sccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O4S2/c16-10(15-8-2-4-21(17,18)6-8)5-19-11-9-1-3-20-12(9)14-7-13-11/h1,3,7-8H,2,4-6H2,(H,15,16)
InChIKeyPDZRTYXDPQUUEF-UHFFFAOYSA-N
XLogP0.37
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide (CID 4570561) is N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide is O=C(COc1ncnc2sccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide?
The InChIKey is PDZRTYXDPQUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c16-10(15-8-2-4-21(17,18)6-8)5-19-11-9-1-3-20-12(9)14-7-13-11/h1,3,7-8H,2,4-6H2,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide?
N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide has a molecular weight of 327.39 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide is sourced from PubChem (CID 4570561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).