tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate

C13H15N3O2S — CID 91340003

IUPACtert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc2ncnc(N)c2s1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)18-10(17)5-4-8-6-9-11(19-8)12(14)16-7-15-9/h4-7H,1-3H3,(H2,14,15,16)
InChIKeyZMALRUSCVZNHMO-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate

tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate (PubChem CID 91340003) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate
PubChem CID91340003
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Nametert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc2ncnc(N)c2s1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)18-10(17)5-4-8-6-9-11(19-8)12(14)16-7-15-9/h4-7H,1-3H3,(H2,14,15,16)
InChIKeyZMALRUSCVZNHMO-UHFFFAOYSA-N
XLogP2.63
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate (CID 91340003) is tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cc2ncnc(N)c2s1.
What is the InChIKey of tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate?
The InChIKey is ZMALRUSCVZNHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2,3)18-10(17)5-4-8-6-9-11(19-8)12(14)16-7-15-9/h4-7H,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate?
tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate has a molecular weight of 277.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate is sourced from PubChem (CID 91340003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).