(4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone

C20H16N4OS — CID 46883159

IUPAC(4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESCc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1
InChIInChI=1S/C20H16N4OS/c1-13-4-6-15(7-5-13)18(25)17-19-16(8-10-26-19)23-20(24-17)22-12-14-3-2-9-21-11-14/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyMARFDSQKYAEORK-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.24
Rot. Bonds5

About (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone

(4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone (PubChem CID 46883159) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
PubChem CID46883159
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name(4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESCc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1
InChIInChI=1S/C20H16N4OS/c1-13-4-6-15(7-5-13)18(25)17-19-16(8-10-26-19)23-20(24-17)22-12-14-3-2-9-21-11-14/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyMARFDSQKYAEORK-UHFFFAOYSA-N
XLogP4.24
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone (CID 46883159) is (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone is Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1.
What is the InChIKey of (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone?
The InChIKey is MARFDSQKYAEORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-13-4-6-15(7-5-13)18(25)17-19-16(8-10-26-19)23-20(24-17)22-12-14-3-2-9-21-11-14/h2-11H,12H2,1H3,(H,22,23,24).
What are the key properties of (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone?
(4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone has a molecular weight of 360.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone is sourced from PubChem (CID 46883159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).