3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C18H18N2O4S — CID 28900889

IUPAC3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCOc1ccc(-c2c(C)sc3ncn(CCC(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C18H18N2O4S/c1-10-8-12(4-5-13(10)24-3)15-11(2)25-17-16(15)18(23)20(9-19-17)7-6-14(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)
InChIKeyYHWCVOOFGZWZOJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.23
Rot. Bonds5

About 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28900889) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28900889
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCOc1ccc(-c2c(C)sc3ncn(CCC(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C18H18N2O4S/c1-10-8-12(4-5-13(10)24-3)15-11(2)25-17-16(15)18(23)20(9-19-17)7-6-14(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)
InChIKeyYHWCVOOFGZWZOJ-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900858
5-(3,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 23408950
N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 40842357
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1194666
N-(2-fluorophenyl)-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30861778
3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39159035
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
CID 24673304
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 40824781
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]propanamide
CID 24626194
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 40825169

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28900889) is 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is COc1ccc(-c2c(C)sc3ncn(CCC(=O)O)c(=O)c23)cc1C.
What is the InChIKey of 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is YHWCVOOFGZWZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-10-8-12(4-5-13(10)24-3)15-11(2)25-17-16(15)18(23)20(9-19-17)7-6-14(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 358.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28900889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).