(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C16H14N2O3S3 — CID 7735604

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCCCC(=O)c1cccs1
InChIInChI=1S/C16H14N2O3S3/c19-12(13-4-2-7-22-13)3-1-6-21-14(20)9-24-16-11-5-8-23-15(11)17-10-18-16/h2,4-5,7-8,10H,1,3,6,9H2
InChIKeySHJOBMMLOODBTG-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.05
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7735604) has the molecular formula C16H14N2O3S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7735604
Molecular FormulaC16H14N2O3S3
Molecular Weight378.50 g/mol
Exact Mass378.02
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCCCC(=O)c1cccs1
InChIInChI=1S/C16H14N2O3S3/c19-12(13-4-2-7-22-13)3-1-6-21-14(20)9-24-16-11-5-8-23-15(11)17-10-18-16/h2,4-5,7-8,10H,1,3,6,9H2
InChIKeySHJOBMMLOODBTG-UHFFFAOYSA-N
XLogP4.05
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742490
2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735582
[2-(3-fluorophenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8676488
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742507
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8882872
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735649
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8565787
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735739
[2-(dibenzylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 2449239
methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951668

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7735604) is (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is O=C(CSc1ncnc2sccc12)OCCCC(=O)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is SHJOBMMLOODBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S3/c19-12(13-4-2-7-22-13)3-1-6-21-14(20)9-24-16-11-5-8-23-15(11)17-10-18-16/h2,4-5,7-8,10H,1,3,6,9H2.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 378.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7735604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).