propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C13H15N3O4S — CID 734355

IUPACpropan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1c(C(N)=O)sc2ncn(CC(=O)OC(C)C)c(=O)c12
InChIInChI=1S/C13H15N3O4S/c1-6(2)20-8(17)4-16-5-15-12-9(13(16)19)7(3)10(21-12)11(14)18/h5-6H,4H2,1-3H3,(H2,14,18)
InChIKeyKGGSWUDIPZOXGH-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.82
Rot. Bonds4

About propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 734355) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID734355
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namepropan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1c(C(N)=O)sc2ncn(CC(=O)OC(C)C)c(=O)c12
InChIInChI=1S/C13H15N3O4S/c1-6(2)20-8(17)4-16-5-15-12-9(13(16)19)7(3)10(21-12)11(14)18/h5-6H,4H2,1-3H3,(H2,14,18)
InChIKeyKGGSWUDIPZOXGH-UHFFFAOYSA-N
XLogP0.82
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 734355) is propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is Cc1c(C(N)=O)sc2ncn(CC(=O)OC(C)C)c(=O)c12.
What is the InChIKey of propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is KGGSWUDIPZOXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-6(2)20-8(17)4-16-5-15-12-9(13(16)19)7(3)10(21-12)11(14)18/h5-6H,4H2,1-3H3,(H2,14,18).
What are the key properties of propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 309.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 734355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).