ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate

C17H15ClN2O2S2 — CID 51355954

IUPACethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H15ClN2O2S2/c1-2-22-14(21)7-8-23-16-15-13(9-24-17(15)20-10-19-16)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3
InChIKeySUZZKVBCHAUDCK-UHFFFAOYSA-N
MW378.91 g/mol
LogP5.06
Rot. Bonds6

About ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate

ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 51355954) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID51355954
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC Nameethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H15ClN2O2S2/c1-2-22-14(21)7-8-23-16-15-13(9-24-17(15)20-10-19-16)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3
InChIKeySUZZKVBCHAUDCK-UHFFFAOYSA-N
XLogP5.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CID 3682432
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 3595661
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 110497916
5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 3803734
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139
prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 2075895
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (CID 51355954) is ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is CCOC(=O)CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is SUZZKVBCHAUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-2-22-14(21)7-8-23-16-15-13(9-24-17(15)20-10-19-16)11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 378.91 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 51355954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).