(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate

C18H17N3O4S — CID 2104173

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O4S/c1-9-10(2)26-17-15(9)16(23)20-14(21-17)8-25-18(24)12-4-6-13(7-5-12)19-11(3)22/h4-7H,8H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeyHOEXHXHBMAEDDC-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.92
Rot. Bonds4

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate (PubChem CID 2104173) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
PubChem CID2104173
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O4S/c1-9-10(2)26-17-15(9)16(23)20-14(21-17)8-25-18(24)12-4-6-13(7-5-12)19-11(3)22/h4-7H,8H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeyHOEXHXHBMAEDDC-UHFFFAOYSA-N
XLogP2.92
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate (CID 2104173) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate?
The InChIKey is HOEXHXHBMAEDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-9-10(2)26-17-15(9)16(23)20-14(21-17)8-25-18(24)12-4-6-13(7-5-12)19-11(3)22/h4-7H,8H2,1-3H3,(H,19,22)(H,20,21,23).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate has a molecular weight of 371.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 2104173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).