2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide

C20H24N4O4S2 — CID 30839085

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c(=O)c2c1C
InChIInChI=1S/C20H24N4O4S2/c1-12(2)23-30(27,28)16-7-5-6-15(8-16)9-21-17(25)10-24-11-22-19-18(20(24)26)13(3)14(4)29-19/h5-8,11-12,23H,9-10H2,1-4H3,(H,21,25)
InChIKeyTXEOFRHNUVHERB-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.08
Rot. Bonds7

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 30839085) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
PubChem CID30839085
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c(=O)c2c1C
InChIInChI=1S/C20H24N4O4S2/c1-12(2)23-30(27,28)16-7-5-6-15(8-16)9-21-17(25)10-24-11-22-19-18(20(24)26)13(3)14(4)29-19/h5-8,11-12,23H,9-10H2,1-4H3,(H,21,25)
InChIKeyTXEOFRHNUVHERB-UHFFFAOYSA-N
XLogP2.08
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide (CID 30839085) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide is Cc1sc2ncn(CC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is TXEOFRHNUVHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-12(2)23-30(27,28)16-7-5-6-15(8-16)9-21-17(25)10-24-11-22-19-18(20(24)26)13(3)14(4)29-19/h5-8,11-12,23H,9-10H2,1-4H3,(H,21,25).
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 30839085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).