O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate

C9H8N2OS2 — CID 141028398

IUPACO-ethyl thieno[2,3-d]pyrimidine-6-carbothioate
SMILESCCOC(=S)c1cc2cncnc2s1
InChIInChI=1S/C9H8N2OS2/c1-2-12-9(13)7-3-6-4-10-5-11-8(6)14-7/h3-5H,2H2,1H3
InChIKeyLRKPHJDNMSVKRE-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.40
Rot. Bonds2

About O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate

O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate (PubChem CID 141028398) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate.

Molecular Properties

Compound NameO-ethyl thieno[2,3-d]pyrimidine-6-carbothioate
PubChem CID141028398
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC NameO-ethyl thieno[2,3-d]pyrimidine-6-carbothioate
SMILESCCOC(=S)c1cc2cncnc2s1
InChIInChI=1S/C9H8N2OS2/c1-2-12-9(13)7-3-6-4-10-5-11-8(6)14-7/h3-5H,2H2,1H3
InChIKeyLRKPHJDNMSVKRE-UHFFFAOYSA-N
XLogP2.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-Dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-4-ylamine
CID 650805
11-Oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 56663493
5-Thieno[2,3-d]pyrimidin-6-yl-3-thiophen-2-yl-4,5-dihydro-1,2-oxazole
CID 155542190
6-Methylthieno[2,3-d]pyrimidine
CID 21793077
Ethyl 2-methylthiothieno-[2,3-d]pyrimidine-6-carboxylate
CID 129786501
2-Methyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]thieno[2,3-d]pyrimidine
CID 70738861
2-[(4-Ethyl-5-fluoropyrimidin-2-yl)oxymethyl]thieno[2,3-b]pyridine
CID 118311944
2-Methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 153215661
Methyl thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
CID 161691714
[1-(2-Chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate
CID 172542519
2-Chloro-6-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]thieno[2,3-d]pyrimidine
CID 178540367
Thieno[2,3-d]pyrimidin-6-ylmethanol
CID 124220336

Frequently Asked Questions

What is the IUPAC name of O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate?
The IUPAC name of O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate (CID 141028398) is O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate.
What is the SMILES notation for O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate?
The canonical SMILES for O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate is CCOC(=S)c1cc2cncnc2s1.
What is the InChIKey of O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate?
The InChIKey is LRKPHJDNMSVKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-2-12-9(13)7-3-6-4-10-5-11-8(6)14-7/h3-5H,2H2,1H3.
What are the key properties of O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate?
O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate has a molecular weight of 224.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl thieno[2,3-d]pyrimidine-6-carbothioate is sourced from PubChem (CID 141028398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).