(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate

C23H19ClN2O3S — CID 4525484

IUPAC(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCC(C(=O)OCc1ccccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H19ClN2O3S/c1-2-19(23(28)29-13-16-10-6-7-11-18(16)24)26-14-25-21-17(22(26)27)12-20(30-21)15-8-4-3-5-9-15/h3-12,14,19H,2,13H2,1H3
InChIKeyDLWFBBFKHYXUNN-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.47
Rot. Bonds6

About (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate

(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate (PubChem CID 4525484) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
PubChem CID4525484
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCC(C(=O)OCc1ccccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H19ClN2O3S/c1-2-19(23(28)29-13-16-10-6-7-11-18(16)24)26-14-25-21-17(22(26)27)12-20(30-21)15-8-4-3-5-9-15/h3-12,14,19H,2,13H2,1H3
InChIKeyDLWFBBFKHYXUNN-UHFFFAOYSA-N
XLogP5.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
The IUPAC name of (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate (CID 4525484) is (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate is CCC(C(=O)OCc1ccccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
The InChIKey is DLWFBBFKHYXUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-2-19(23(28)29-13-16-10-6-7-11-18(16)24)26-14-25-21-17(22(26)27)12-20(30-21)15-8-4-3-5-9-15/h3-12,14,19H,2,13H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate has a molecular weight of 438.94 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 4525484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).