tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate

C13H16N2O3S — CID 113222482

IUPACtert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cnc2ccsc2c1=O
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)18-10(16)4-6-15-8-14-9-5-7-19-11(9)12(15)17/h5,7-8H,4,6H2,1-3H3
InChIKeyFCVZVSXHVUKRDU-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate

tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate (PubChem CID 113222482) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate
PubChem CID113222482
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nametert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cnc2ccsc2c1=O
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)18-10(16)4-6-15-8-14-9-5-7-19-11(9)12(15)17/h5,7-8H,4,6H2,1-3H3
InChIKeyFCVZVSXHVUKRDU-UHFFFAOYSA-N
XLogP2.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-hexylthieno[3,2-d]pyrimidin-4-one
CID 115582354
3-nonylthieno[3,2-d]pyrimidin-4-one
CID 115582352
3-[2-(2-hydroxyethoxy)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 39754273
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanamide
CID 51317593
3-(4-methylpentyl)thieno[3,2-d]pyrimidin-4-one
CID 116620736
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
CID 77005789
butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
CID 54940897
3-(2-propan-2-ylsulfonylethyl)thieno[3,2-d]pyrimidin-4-one
CID 106731636
3-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 116620730
3-methyl-4-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-1,2,4-oxadiazol-5-one
CID 146082880
3-[3-(2-methylpropylamino)propyl]thieno[3,2-d]pyrimidin-4-one
CID 62563421
3-[2-(4-hydroxypiperidin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 111461745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate (CID 113222482) is tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate is CC(C)(C)OC(=O)CCn1cnc2ccsc2c1=O.
What is the InChIKey of tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate?
The InChIKey is FCVZVSXHVUKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(2,3)18-10(16)4-6-15-8-14-9-5-7-19-11(9)12(15)17/h5,7-8H,4,6H2,1-3H3.
What are the key properties of tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate?
tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate has a molecular weight of 280.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 113222482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).