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

C15H10BrN2O2S2- — CID 3595661

IUPAC3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESO=C([O-])CCSc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C15H11BrN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)/p-1
InChIKeyVVVDCPBEDOBOQV-UHFFFAOYSA-M
MW394.30 g/mol
LogP3.35
Rot. Bonds5

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

3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 3595661) has the molecular formula C15H10BrN2O2S2- and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID3595661
Molecular FormulaC15H10BrN2O2S2-
Molecular Weight394.30 g/mol
Exact Mass392.94
IUPAC Name3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESO=C([O-])CCSc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C15H11BrN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)/p-1
InChIKeyVVVDCPBEDOBOQV-UHFFFAOYSA-M
XLogP3.35
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.35
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
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide
CID 40903594
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1191746
2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 4070547
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-pyrrolidin-1-ylethanone
CID 1176298
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
CID 3471375
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (CID 3595661) is 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is O=C([O-])CCSc1ncnc2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is VVVDCPBEDOBOQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11BrN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)/p-1.
What are the key properties of 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 394.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 3595661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).