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

C19H19BrN2O2S2 — CID 4070547

IUPAC2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCC(C)COC(=O)C(C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C19H19BrN2O2S2/c1-11(2)8-24-19(23)12(3)26-18-16-15(9-25-17(16)21-10-22-18)13-4-6-14(20)7-5-13/h4-7,9-12H,8H2,1-3H3
InChIKeyXPQLEHXSCXEXHY-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.80
Rot. Bonds6

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

2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 4070547) has the molecular formula C19H19BrN2O2S2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID4070547
Molecular FormulaC19H19BrN2O2S2
Molecular Weight451.41 g/mol
Exact Mass450.01
IUPAC Name2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCC(C)COC(=O)C(C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C19H19BrN2O2S2/c1-11(2)8-24-19(23)12(3)26-18-16-15(9-25-17(16)21-10-22-18)13-4-6-14(20)7-5-13/h4-7,9-12H,8H2,1-3H3
InChIKeyXPQLEHXSCXEXHY-UHFFFAOYSA-N
XLogP5.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (CID 4070547) is 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is CC(C)COC(=O)C(C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is XPQLEHXSCXEXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S2/c1-11(2)8-24-19(23)12(3)26-18-16-15(9-25-17(16)21-10-22-18)13-4-6-14(20)7-5-13/h4-7,9-12H,8H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 451.41 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 4070547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).