3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile

C19H12ClN5O2S — CID 3232974

IUPAC3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C19H12ClN5O2S/c20-12-4-1-5-13(10-12)27-19-22-11-14-17(24-19)25(8-3-7-21)18(26)16(23-14)15-6-2-9-28-15/h1-2,4-6,9-11H,3,8H2
InChIKeyQEZDMAJFJSFBHT-UHFFFAOYSA-N
MW409.86 g/mol
LogP4.27
Rot. Bonds5

About 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile

3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile (PubChem CID 3232974) has the molecular formula C19H12ClN5O2S and a molecular weight of 409.86 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
PubChem CID3232974
Molecular FormulaC19H12ClN5O2S
Molecular Weight409.86 g/mol
Exact Mass409.04
IUPAC Name3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C19H12ClN5O2S/c20-12-4-1-5-13(10-12)27-19-22-11-14-17(24-19)25(8-3-7-21)18(26)16(23-14)15-6-2-9-28-15/h1-2,4-6,9-11H,3,8H2
InChIKeyQEZDMAJFJSFBHT-UHFFFAOYSA-N
XLogP4.27
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232597
2-Methoxy-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232612
2-(3-Chlorophenoxy)-8-(2-methoxyethyl)-6-thiophen-2-ylpteridin-7-one
CID 3232765
6-Methyl-2-phenoxy-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232833
2-Phenoxy-8-phenyl-6-thiophen-2-ylpteridin-7-one
CID 3233328
2-Phenoxy-6-phenyl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233718
2-(Ethylamino)-8-(4-methoxyphenyl)-6-thiophen-2-ylpteridin-7-one
CID 3233741
3-[2-(3-Chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile
CID 3234086
2-(3-Chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one
CID 3234247
8-(2-Methoxyethyl)-2-(4-methoxyphenoxy)-6-thiophen-2-ylpteridin-7-one
CID 3234399
2-Methoxy-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
CID 3234424
2-(4-Methoxyphenoxy)-6-thiophen-2-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3234435

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile (CID 3232974) is 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile is N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21.
What is the InChIKey of 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
The InChIKey is QEZDMAJFJSFBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O2S/c20-12-4-1-5-13(10-12)27-19-22-11-14-17(24-19)25(8-3-7-21)18(26)16(23-14)15-6-2-9-28-15/h1-2,4-6,9-11H,3,8H2.
What are the key properties of 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile has a molecular weight of 409.86 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile is sourced from PubChem (CID 3232974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).