6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one

C19H16ClN5OS — CID 3233863

IUPAC6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
InChIInChI=1S/C19H16ClN5OS/c1-2-21-19-22-10-15-17(24-19)25(11-14-4-3-9-27-14)18(26)16(23-15)12-5-7-13(20)8-6-12/h3-10H,2,11H2,1H3,(H,21,22,24)
InChIKeyFOCOJLFFTFGPSN-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.05
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one

6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233863) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233863
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
InChIInChI=1S/C19H16ClN5OS/c1-2-21-19-22-10-15-17(24-19)25(11-14-4-3-9-27-14)18(26)16(23-15)12-5-7-13(20)8-6-12/h3-10H,2,11H2,1H3,(H,21,22,24)
InChIKeyFOCOJLFFTFGPSN-UHFFFAOYSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233863) is 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one is CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is FOCOJLFFTFGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-2-21-19-22-10-15-17(24-19)25(11-14-4-3-9-27-14)18(26)16(23-15)12-5-7-13(20)8-6-12/h3-10H,2,11H2,1H3,(H,21,22,24).
What are the key properties of 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 397.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).