[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

C18H13N3OS2 — CID 22674477

IUPAC[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12
InChIInChI=1S/C18H13N3OS2/c22-16(14-7-4-9-23-14)15-17-13(8-10-24-17)20-18(21-15)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20,21)
InChIKeyVAKBAVCRGSQHSJ-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.60
Rot. Bonds5

About [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (PubChem CID 22674477) has the molecular formula C18H13N3OS2 and a molecular weight of 351.46 g/mol. Its IUPAC name is [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
PubChem CID22674477
Molecular FormulaC18H13N3OS2
Molecular Weight351.46 g/mol
Exact Mass351.05
IUPAC Name[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12
InChIInChI=1S/C18H13N3OS2/c22-16(14-7-4-9-23-14)15-17-13(8-10-24-17)20-18(21-15)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20,21)
InChIKeyVAKBAVCRGSQHSJ-UHFFFAOYSA-N
XLogP4.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (CID 22674477) is [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12.
What is the InChIKey of [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is VAKBAVCRGSQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS2/c22-16(14-7-4-9-23-14)15-17-13(8-10-24-17)20-18(21-15)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20,21).
What are the key properties of [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 351.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 22674477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).