2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid

C26H24N2O6S2 — CID 10839801

About 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 10839801) has the molecular formula C26H24N2O6S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid
• PubChem CID: 10839801
• Molecular Formula: C26H24N2O6S2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.11
• IUPAC Name: 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid
• SMILES: CSc1ccccc1Cn1c(=O)n(CC(=O)O)c(=O)c2c(C)c(-c3ccc(OCC(C)=O)cc3)sc21
• InChI: InChI=1S/C26H24N2O6S2/c1-15(29)14-34-19-10-8-17(9-11-19)23-16(2)22-24(32)27(13-21(30)31)26(33)28(25(22)36-23)12-18-6-4-5-7-20(18)35-3/h4-11H,12-14H2,1-3H3,(H,30,31)
• InChIKey: QQRLEOOCNSMTPD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 107.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid?

The IUPAC name of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 10839801) is 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid is CSc1ccccc1Cn1c(=O)n(CC(=O)O)c(=O)c2c(C)c(-c3ccc(OCC(C)=O)cc3)sc21.

What is the InChIKey of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid?

The InChIKey is QQRLEOOCNSMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S2/c1-15(29)14-34-19-10-8-17(9-11-19)23-16(2)22-24(32)27(13-21(30)31)26(33)28(25(22)36-23)12-18-6-4-5-7-20(18)35-3/h4-11H,12-14H2,1-3H3,(H,30,31).

What are the key properties of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid?

2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 524.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10839801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).