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

C12H13N3O3S3 — CID 4044843

IUPACN-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2sccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O3S3/c16-10(15-8-2-4-21(17,18)6-8)5-20-12-9-1-3-19-11(9)13-7-14-12/h1,3,7-8H,2,4-6H2,(H,15,16)
InChIKeyIWLSQTPMRWWEIC-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.09
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 4044843) has the molecular formula C12H13N3O3S3 and a molecular weight of 343.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID4044843
Molecular FormulaC12H13N3O3S3
Molecular Weight343.46 g/mol
Exact Mass343.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2sccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O3S3/c16-10(15-8-2-4-21(17,18)6-8)5-20-12-9-1-3-19-11(9)13-7-14-12/h1,3,7-8H,2,4-6H2,(H,15,16)
InChIKeyIWLSQTPMRWWEIC-UHFFFAOYSA-N
XLogP1.09
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.09
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-ylsulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 4044843) is N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is O=C(CSc1ncnc2sccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is IWLSQTPMRWWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S3/c16-10(15-8-2-4-21(17,18)6-8)5-20-12-9-1-3-19-11(9)13-7-14-12/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-ylsulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 343.46 g/mol, XLogP of 1.09, 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-ylsulfanylacetamide is sourced from PubChem (CID 4044843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).