2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide

C15H15N3O4S — CID 20875456

IUPAC2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOCCn1c(=O)c2sc3ccccc3c2n(CC(N)=O)c1=O
InChIInChI=1S/C15H15N3O4S/c1-22-7-6-17-14(20)13-12(18(15(17)21)8-11(16)19)9-4-2-3-5-10(9)23-13/h2-5H,6-8H2,1H3,(H2,16,19)
InChIKeyMJUYIIPJFABFGS-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.51
Rot. Bonds5

About 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide

2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 20875456) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID20875456
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOCCn1c(=O)c2sc3ccccc3c2n(CC(N)=O)c1=O
InChIInChI=1S/C15H15N3O4S/c1-22-7-6-17-14(20)13-12(18(15(17)21)8-11(16)19)9-4-2-3-5-10(9)23-13/h2-5H,6-8H2,1H3,(H2,16,19)
InChIKeyMJUYIIPJFABFGS-UHFFFAOYSA-N
XLogP0.51
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (CID 20875456) is 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is COCCn1c(=O)c2sc3ccccc3c2n(CC(N)=O)c1=O.
What is the InChIKey of 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is MJUYIIPJFABFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-22-7-6-17-14(20)13-12(18(15(17)21)8-11(16)19)9-4-2-3-5-10(9)23-13/h2-5H,6-8H2,1H3,(H2,16,19).
What are the key properties of 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 333.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 20875456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).