methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate

C17H14N4O2S2 — CID 175930306

IUPACmethyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(Nc2ccc(C#N)cc2)c2ccsc2n1
InChIInChI=1S/C17H14N4O2S2/c1-23-14(22)7-9-25-17-20-15(13-6-8-24-16(13)21-17)19-12-4-2-11(10-18)3-5-12/h2-6,8H,7,9H2,1H3,(H,19,20,21)
InChIKeyNQTMTVWRNPSHMT-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.96
Rot. Bonds6

About methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate

methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate (PubChem CID 175930306) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
PubChem CID175930306
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Namemethyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(Nc2ccc(C#N)cc2)c2ccsc2n1
InChIInChI=1S/C17H14N4O2S2/c1-23-14(22)7-9-25-17-20-15(13-6-8-24-16(13)21-17)19-12-4-2-11(10-18)3-5-12/h2-6,8H,7,9H2,1H3,(H,19,20,21)
InChIKeyNQTMTVWRNPSHMT-UHFFFAOYSA-N
XLogP3.96
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate (CID 175930306) is methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate is COC(=O)CCSc1nc(Nc2ccc(C#N)cc2)c2ccsc2n1.
What is the InChIKey of methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is NQTMTVWRNPSHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-23-14(22)7-9-25-17-20-15(13-6-8-24-16(13)21-17)19-12-4-2-11(10-18)3-5-12/h2-6,8H,7,9H2,1H3,(H,19,20,21).
What are the key properties of methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 370.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 175930306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).