3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid

C20H22N2O3S — CID 28897756

IUPAC3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid
SMILESCCc1nc2sc(C)c(-c3ccccc3)c2c(=O)n1CC(C)(C)C(=O)O
InChIInChI=1S/C20H22N2O3S/c1-5-14-21-17-16(18(23)22(14)11-20(3,4)19(24)25)15(12(2)26-17)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyXIXURJSOOLODEO-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.11
Rot. Bonds5

About 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid

3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 28897756) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid
PubChem CID28897756
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid
SMILESCCc1nc2sc(C)c(-c3ccccc3)c2c(=O)n1CC(C)(C)C(=O)O
InChIInChI=1S/C20H22N2O3S/c1-5-14-21-17-16(18(23)22(14)11-20(3,4)19(24)25)15(12(2)26-17)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyXIXURJSOOLODEO-UHFFFAOYSA-N
XLogP4.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

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-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898456
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-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28899206
2,2-dimethyl-3-(12-oxo-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid
CID 28897866
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
2,2-dimethyl-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28898230

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid (CID 28897756) is 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid is CCc1nc2sc(C)c(-c3ccccc3)c2c(=O)n1CC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is XIXURJSOOLODEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-5-14-21-17-16(18(23)22(14)11-20(3,4)19(24)25)15(12(2)26-17)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3,(H,24,25).
What are the key properties of 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid?
3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 28897756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).