2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C18H18N2O4S — CID 28899341

IUPAC2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCOc1ccccc1Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)O
InChIInChI=1S/C18H18N2O4S/c1-10-11(2)25-17-16(10)18(23)20(9-15(21)22)14(19-17)8-12-6-4-5-7-13(12)24-3/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyGQHXZQPEIQVKFY-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 28899341) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID28899341
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCOc1ccccc1Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)O
InChIInChI=1S/C18H18N2O4S/c1-10-11(2)25-17-16(10)18(23)20(9-15(21)22)14(19-17)8-12-6-4-5-7-13(12)24-3/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyGQHXZQPEIQVKFY-UHFFFAOYSA-N
XLogP2.76
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid with MolForge

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Related Compounds

methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 110832564
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110832792
2-(2-ethyl-6-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898774
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832590
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570005
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1076148
2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898456
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4049778

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 28899341) is 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is COc1ccccc1Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is GQHXZQPEIQVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-10-11(2)25-17-16(10)18(23)20(9-15(21)22)14(19-17)8-12-6-4-5-7-13(12)24-3/h4-7H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 358.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 28899341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).