ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C16H14N2O2S2 — CID 725222

IUPACethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C16H14N2O2S2/c1-2-20-13(19)9-22-16-14-12(11-6-4-3-5-7-11)8-21-15(14)17-10-18-16/h3-8,10H,2,9H2,1H3
InChIKeyNLBUXXCPNGXUPA-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 725222) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID725222
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Nameethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C16H14N2O2S2/c1-2-20-13(19)9-22-16-14-12(11-6-4-3-5-7-11)8-21-15(14)17-10-18-16/h3-8,10H,2,9H2,1H3
InChIKeyNLBUXXCPNGXUPA-UHFFFAOYSA-N
XLogP4.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
1-(5-methylthiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18209240
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 16541541
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride
CID 171667993
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 725222) is ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is NLBUXXCPNGXUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-2-20-13(19)9-22-16-14-12(11-6-4-3-5-7-11)8-21-15(14)17-10-18-16/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 330.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 725222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).