3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C18H17ClN2O3S — CID 28900345

IUPAC3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1cc2c(=O)n(CCC(=O)O)c(Cc3cccc(Cl)c3)nc2s1
InChIInChI=1S/C18H17ClN2O3S/c1-2-13-10-14-17(25-13)20-15(9-11-4-3-5-12(19)8-11)21(18(14)24)7-6-16(22)23/h3-5,8,10H,2,6-7,9H2,1H3,(H,22,23)
InChIKeyKFDABHKZMNQIEI-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.74
Rot. Bonds6

About 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28900345) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28900345
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1cc2c(=O)n(CCC(=O)O)c(Cc3cccc(Cl)c3)nc2s1
InChIInChI=1S/C18H17ClN2O3S/c1-2-13-10-14-17(25-13)20-15(9-11-4-3-5-12(19)8-11)21(18(14)24)7-6-16(22)23/h3-5,8,10H,2,6-7,9H2,1H3,(H,22,23)
InChIKeyKFDABHKZMNQIEI-UHFFFAOYSA-N
XLogP3.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 110832740
2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 39158874
6-ethyl-3-(3-oxobutyl)-2-propylthieno[2,3-d]pyrimidin-4-one
CID 110832674
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 82032938
[2-[(3-chlorophenyl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 63615804
6-ethyl-2-(2-hydroxyethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 17446128
ethyl 3-[(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 28692467
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931
3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
CID 82032691
N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989671
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28900345) is 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is CCc1cc2c(=O)n(CCC(=O)O)c(Cc3cccc(Cl)c3)nc2s1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is KFDABHKZMNQIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-2-13-10-14-17(25-13)20-15(9-11-4-3-5-12(19)8-11)21(18(14)24)7-6-16(22)23/h3-5,8,10H,2,6-7,9H2,1H3,(H,22,23).
What are the key properties of 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 376.87 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28900345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).