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

C16H14N2O3S — CID 2791828

IUPAC2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1
InChIInChI=1S/C16H14N2O3S/c1-9-3-5-11(6-4-9)12-7-22-14-13(12)15(19)18(8-17-14)10(2)16(20)21/h3-8,10H,1-2H3,(H,20,21)
InChIKeyKMMVRUHCRDJKEY-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.08
Rot. Bonds3

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

2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 2791828) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID2791828
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1
InChIInChI=1S/C16H14N2O3S/c1-9-3-5-11(6-4-9)12-7-22-14-13(12)15(19)18(8-17-14)10(2)16(20)21/h3-8,10H,1-2H3,(H,20,21)
InChIKeyKMMVRUHCRDJKEY-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
2-(2-methyl-4-oxo-5-(thiophen-2-yl)-3H,4H-thieno(2,3-d)pyrimidin-3-yl)acetic acid
CID 2513473
(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 709170
5-(4-Ethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 724921
3-allyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731336
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
3-(1-(4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)ethyl)-6-propylthieno[2,3-d]pyrimidin-4(3H)-one
CID 145962970
(4-oxo-5-thien-2-ylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid
CID 2608751
3-Allyl-5-p-tolyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709155
3-(2-oxopropyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731274
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 2791828) is 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is KMMVRUHCRDJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-3-5-11(6-4-9)12-7-22-14-13(12)15(19)18(8-17-14)10(2)16(20)21/h3-8,10H,1-2H3,(H,20,21).
What are the key properties of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 314.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 2791828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).