2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide

C25H24N4O5S — CID 15989132

IUPAC2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)c1
InChIInChI=1S/C25H24N4O5S/c1-34-19-9-5-8-18(14-19)27-22(31)16-28-20-11-13-35-23(20)24(32)29(25(28)33)15-21(30)26-12-10-17-6-3-2-4-7-17/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,26,30)(H,27,31)
InChIKeyQXOOBLJGRWSYFB-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.23
Rot. Bonds9

About 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide

2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 15989132) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID15989132
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)c1
InChIInChI=1S/C25H24N4O5S/c1-34-19-9-5-8-18(14-19)27-22(31)16-28-20-11-13-35-23(20)24(32)29(25(28)33)15-21(30)26-12-10-17-6-3-2-4-7-17/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,26,30)(H,27,31)
InChIKeyQXOOBLJGRWSYFB-UHFFFAOYSA-N
XLogP2.23
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide (CID 15989132) is 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)c1.
What is the InChIKey of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is QXOOBLJGRWSYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-34-19-9-5-8-18(14-19)27-22(31)16-28-20-11-13-35-23(20)24(32)29(25(28)33)15-21(30)26-12-10-17-6-3-2-4-7-17/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 492.56 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 15989132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).