2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C16H14N2O3S — CID 2792006

IUPAC2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCc1ccc(-c2csc3ncn(CC(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C16H14N2O3S/c1-9-3-4-11(5-10(9)2)12-7-22-15-14(12)16(21)18(8-17-15)6-13(19)20/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyOKXSNOKDSJHQEG-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.83
Rot. Bonds3

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

2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 2792006) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID2792006
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCc1ccc(-c2csc3ncn(CC(=O)O)c(=O)c23)cc1C
InChIInChI=1S/C16H14N2O3S/c1-9-3-4-11(5-10(9)2)12-7-22-15-14(12)16(21)18(8-17-15)6-13(19)20/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyOKXSNOKDSJHQEG-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid with MolForge

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Related Compounds

9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 709311
5-(2,4-Dimethyl-benzyl)-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
CID 802672
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-(3,4-Dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 733940
2-(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-propionic acid
CID 2791828
3-allyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731336
(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-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 2792006) is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is Cc1ccc(-c2csc3ncn(CC(=O)O)c(=O)c23)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is OKXSNOKDSJHQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-3-4-11(5-10(9)2)12-7-22-15-14(12)16(21)18(8-17-15)6-13(19)20/h3-5,7-8H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 314.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 2792006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).