2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide

C17H12N4O4S — CID 110493455

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C17H12N4O4S/c22-13(7-21-16(24)10-3-1-2-4-11(10)17(21)25)18-6-9-5-12-14(23)19-8-20-15(12)26-9/h1-5,8H,6-7H2,(H,18,22)(H,19,20,23)
InChIKeyORJJDIMBXAIJFZ-UHFFFAOYSA-N
MW368.37 g/mol
LogP0.90
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide (PubChem CID 110493455) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide
PubChem CID110493455
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C17H12N4O4S/c22-13(7-21-16(24)10-3-1-2-4-11(10)17(21)25)18-6-9-5-12-14(23)19-8-20-15(12)26-9/h1-5,8H,6-7H2,(H,18,22)(H,19,20,23)
InChIKeyORJJDIMBXAIJFZ-UHFFFAOYSA-N
XLogP0.90
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide (CID 110493455) is 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NCc1cc2c(=O)[nH]cnc2s1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide?
The InChIKey is ORJJDIMBXAIJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c22-13(7-21-16(24)10-3-1-2-4-11(10)17(21)25)18-6-9-5-12-14(23)19-8-20-15(12)26-9/h1-5,8H,6-7H2,(H,18,22)(H,19,20,23).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide has a molecular weight of 368.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]acetamide is sourced from PubChem (CID 110493455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).