2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one

C19H13ClN4O2S — CID 3234247

IUPAC2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one
SMILESO=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIInChI=1S/C19H13ClN4O2S/c20-11-3-1-4-13(9-11)26-19-21-10-14-17(23-19)24(12-6-7-12)18(25)16(22-14)15-5-2-8-27-15/h1-5,8-10,12H,6-7H2
InChIKeySJSDZCOSPSTFSK-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.70
Rot. Bonds4

About 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one

2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one (PubChem CID 3234247) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one
PubChem CID3234247
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC Name2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one
SMILESO=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIInChI=1S/C19H13ClN4O2S/c20-11-3-1-4-13(9-11)26-19-21-10-14-17(23-19)24(12-6-7-12)18(25)16(22-14)15-5-2-8-27-15/h1-5,8-10,12H,6-7H2
InChIKeySJSDZCOSPSTFSK-UHFFFAOYSA-N
XLogP4.70
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one (CID 3234247) is 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one is O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one?
The InChIKey is SJSDZCOSPSTFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c20-11-3-1-4-13(9-11)26-19-21-10-14-17(23-19)24(12-6-7-12)18(25)16(22-14)15-5-2-8-27-15/h1-5,8-10,12H,6-7H2.
What are the key properties of 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one?
2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one has a molecular weight of 396.86 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-8-cyclopropyl-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3234247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).