2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid

C18H18N2O3S — CID 28898456

IUPAC2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
SMILESCc1sc2nc(C(C)C)n(CC(=O)O)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-10(2)16-19-17-15(18(23)20(16)9-13(21)22)14(11(3)24-17)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyMZLHQFLNBKAYJV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.64
Rot. Bonds4

About 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid

2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid (PubChem CID 28898456) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
PubChem CID28898456
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
SMILESCc1sc2nc(C(C)C)n(CC(=O)O)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-10(2)16-19-17-15(18(23)20(16)9-13(21)22)14(11(3)24-17)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyMZLHQFLNBKAYJV-UHFFFAOYSA-N
XLogP3.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methyl-4-oxo-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28899206
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898408
2-(4-oxo-2-propan-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898499
2-[5-(4-chloro-3-methylphenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898384
3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid
CID 28897756
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
2-(2-ethyl-6-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898774
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900247
2-(6-methyl-4-oxo-2-pyridin-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28899161

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid?
The IUPAC name of 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid (CID 28898456) is 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid is Cc1sc2nc(C(C)C)n(CC(=O)O)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid?
The InChIKey is MZLHQFLNBKAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10(2)16-19-17-15(18(23)20(16)9-13(21)22)14(11(3)24-17)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid?
2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid has a molecular weight of 342.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid is sourced from PubChem (CID 28898456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).