ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate

C10H10N2O3S2 — CID 135428362

IUPACethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C10H10N2O3S2/c1-2-15-7(13)5-17-10-11-6-3-4-16-8(6)9(14)12-10/h3-4H,2,5H2,1H3,(H,11,12,14)
InChIKeyRBRHXZKSZVCQSZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135428362) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135428362
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Nameethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C10H10N2O3S2/c1-2-15-7(13)5-17-10-11-6-3-4-16-8(6)9(14)12-10/h3-4H,2,5H2,1H3,(H,11,12,14)
InChIKeyRBRHXZKSZVCQSZ-UHFFFAOYSA-N
XLogP1.64
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135417422
N-(4-oxo-4H-thieno[3,2-d][1,3]thiazin-2-yl)cyclobutanecarboxamide
CID 2810229
4-[2-[(2-Ethoxy-2-oxoethyl)thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]-1-piperidinecarboxylic acid ethyl ester
CID 3241294
Ethyl 4-[2-{[2-(butylamino)-2-oxoethyl]sulfanyl}-4-oxothieno[3,2-D]pyrimidin-3(4H)-YL]tetrahydro-1(2H)-pyridinecarboxylate
CID 9550584
3-ethyl-2-(propylsulfanyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 3484012
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride
CID 135415388
2-(tert-butylamino)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136961692
2-(Methylthio)thieno[3,2-d]pyrimidin-4(3H)-one
CID 135473674
2-methylthieno[3,2-d]pyrimidin-4(3H)-one
CID 135585886
2-Chlorothieno[3,2-D]pyrimidin-4(3H)-one
CID 135905227
2-(Isopropylsulfanyl)thieno[3,2-d]pyrimidin-4-ol
CID 135472896
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate
CID 135600141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (CID 135428362) is ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is RBRHXZKSZVCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-2-15-7(13)5-17-10-11-6-3-4-16-8(6)9(14)12-10/h3-4H,2,5H2,1H3,(H,11,12,14).
What are the key properties of ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 270.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).