5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide

C23H20N4O4S — CID 59652149

IUPAC5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20N4O4S/c1-31-16-9-5-8-15(10-16)12-25-22(30)19-26-21(29)18-17(13-32-23(18)27-19)20(28)24-11-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,30)(H,26,27,29)
InChIKeyRJDMHZAXFSSFQP-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.85
Rot. Bonds7

About 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide

5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide (PubChem CID 59652149) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
PubChem CID59652149
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20N4O4S/c1-31-16-9-5-8-15(10-16)12-25-22(30)19-26-21(29)18-17(13-32-23(18)27-19)20(28)24-11-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,30)(H,26,27,29)
InChIKeyRJDMHZAXFSSFQP-UHFFFAOYSA-N
XLogP2.85
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide (CID 59652149) is 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide is COc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide?
The InChIKey is RJDMHZAXFSSFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-31-16-9-5-8-15(10-16)12-25-22(30)19-26-21(29)18-17(13-32-23(18)27-19)20(28)24-11-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,30)(H,26,27,29).
What are the key properties of 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide?
5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide is sourced from PubChem (CID 59652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).