2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C16H12Cl2N2O3S — CID 28898408

IUPAC2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCc1sc2nc(C)n(CC(=O)O)c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O3S/c1-7-13(9-3-4-10(17)11(18)5-9)14-15(24-7)19-8(2)20(16(14)23)6-12(21)22/h3-5H,6H2,1-2H3,(H,21,22)
InChIKeyPTUXHTPKRVRKFX-UHFFFAOYSA-N
MW383.26 g/mol
LogP4.13
Rot. Bonds3

About 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 28898408) has the molecular formula C16H12Cl2N2O3S and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID28898408
Molecular FormulaC16H12Cl2N2O3S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCc1sc2nc(C)n(CC(=O)O)c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O3S/c1-7-13(9-3-4-10(17)11(18)5-9)14-15(24-7)19-8(2)20(16(14)23)6-12(21)22/h3-5H,6H2,1-2H3,(H,21,22)
InChIKeyPTUXHTPKRVRKFX-UHFFFAOYSA-N
XLogP4.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[5-(4-chloro-3-methylphenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898384
2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898456
2-(6-methyl-4-oxo-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28899206
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065001
3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39158757
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900247
2-(2-ethyl-6-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898774
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
N-(2-benzoyl-4-chlorophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409438
5-(3,4-dichlorophenyl)-6-methyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889177

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 28898408) is 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is Cc1sc2nc(C)n(CC(=O)O)c(=O)c2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is PTUXHTPKRVRKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3S/c1-7-13(9-3-4-10(17)11(18)5-9)14-15(24-7)19-8(2)20(16(14)23)6-12(21)22/h3-5H,6H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 383.26 g/mol, XLogP of 4.13, 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-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 28898408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).