2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide

C22H19N3O3S — CID 12004803

IUPAC2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)cc1
InChIInChI=1S/C22H19N3O3S/c1-14-2-4-16(5-3-14)13-23-19(26)12-15-6-8-17(9-7-15)25-21(27)20-18(10-11-29-20)24-22(25)28/h2-11H,12-13H2,1H3,(H,23,26)(H,24,28)
InChIKeyRDYKJIUHUJMELH-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide

2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 12004803) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID12004803
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)cc1
InChIInChI=1S/C22H19N3O3S/c1-14-2-4-16(5-3-14)13-23-19(26)12-15-6-8-17(9-7-15)25-21(27)20-18(10-11-29-20)24-22(25)28/h2-11H,12-13H2,1H3,(H,23,26)(H,24,28)
InChIKeyRDYKJIUHUJMELH-UHFFFAOYSA-N
XLogP2.91
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide (CID 12004803) is 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)cc1.
What is the InChIKey of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is RDYKJIUHUJMELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-2-4-16(5-3-14)13-23-19(26)12-15-6-8-17(9-7-15)25-21(27)20-18(10-11-29-20)24-22(25)28/h2-11H,12-13H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 12004803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).