[2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

C23H18N6OS2 — CID 25230952

IUPAC[2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(NCc3cccnc3)sc12
InChIInChI=1S/C23H18N6OS2/c30-21(18-6-3-9-31-18)20-22-17(10-19(32-22)26-13-15-4-1-7-24-11-15)28-23(29-20)27-14-16-5-2-8-25-12-16/h1-12,26H,13-14H2,(H,27,28,29)
InChIKeyBXEPZMXZIXWQED-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.00
Rot. Bonds8

About [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

[2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (PubChem CID 25230952) has the molecular formula C23H18N6OS2 and a molecular weight of 458.57 g/mol. Its IUPAC name is [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
PubChem CID25230952
Molecular FormulaC23H18N6OS2
Molecular Weight458.57 g/mol
Exact Mass458.10
IUPAC Name[2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(NCc3cccnc3)sc12
InChIInChI=1S/C23H18N6OS2/c30-21(18-6-3-9-31-18)20-22-17(10-19(32-22)26-13-15-4-1-7-24-11-15)28-23(29-20)27-14-16-5-2-8-25-12-16/h1-12,26H,13-14H2,(H,27,28,29)
InChIKeyBXEPZMXZIXWQED-UHFFFAOYSA-N
XLogP5.00
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (CID 25230952) is [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(NCc3cccnc3)sc12.
What is the InChIKey of [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is BXEPZMXZIXWQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS2/c30-21(18-6-3-9-31-18)20-22-17(10-19(32-22)26-13-15-4-1-7-24-11-15)28-23(29-20)27-14-16-5-2-8-25-12-16/h1-12,26H,13-14H2,(H,27,28,29).
What are the key properties of [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
[2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 458.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 25230952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).