2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one

C11H9N3OS3 — CID 63825689

IUPAC2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1CCc1cscn1
InChIInChI=1S/C11H9N3OS3/c15-10-9-8(2-4-18-9)13-11(16)14(10)3-1-7-5-17-6-12-7/h2,4-6H,1,3H2,(H,13,16)
InChIKeyMNFDFZBLDZDPDW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.82
Rot. Bonds3

About 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one

2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 63825689) has the molecular formula C11H9N3OS3 and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID63825689
Molecular FormulaC11H9N3OS3
Molecular Weight295.41 g/mol
Exact Mass294.99
IUPAC Name2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1CCc1cscn1
InChIInChI=1S/C11H9N3OS3/c15-10-9-8(2-4-18-9)13-11(16)14(10)3-1-7-5-17-6-12-7/h2,4-6H,1,3H2,(H,13,16)
InChIKeyMNFDFZBLDZDPDW-UHFFFAOYSA-N
XLogP2.82
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 63330332
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
3-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4621037
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 115520994
5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
CID 63825516
2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396202
10-sulfanylidene-11-[2-(1,3-thiazol-4-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63825517
4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 55260466
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 63823899
3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 56771613

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one (CID 63825689) is 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1CCc1cscn1.
What is the InChIKey of 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MNFDFZBLDZDPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS3/c15-10-9-8(2-4-18-9)13-11(16)14(10)3-1-7-5-17-6-12-7/h2,4-6H,1,3H2,(H,13,16).
What are the key properties of 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one?
2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 295.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 63825689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).