[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone

C21H22N3OS+ — CID 4106819

IUPAC[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
SMILESCc1sc2c(c1C)C[NH+](Cc1cccnc1)CN2C(=O)c1ccccc1
InChIInChI=1S/C21H21N3OS/c1-15-16(2)26-21-19(15)13-23(12-17-7-6-10-22-11-17)14-24(21)20(25)18-8-4-3-5-9-18/h3-11H,12-14H2,1-2H3/p+1
InChIKeyOMIUJOLYAVVSEM-UHFFFAOYSA-O
MW364.49 g/mol
LogP2.96
Rot. Bonds3

About [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone

[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone (PubChem CID 4106819) has the molecular formula C21H22N3OS+ and a molecular weight of 364.49 g/mol. Its IUPAC name is [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
PubChem CID4106819
Molecular FormulaC21H22N3OS+
Molecular Weight364.49 g/mol
Exact Mass364.15
IUPAC Name[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
SMILESCc1sc2c(c1C)C[NH+](Cc1cccnc1)CN2C(=O)c1ccccc1
InChIInChI=1S/C21H21N3OS/c1-15-16(2)26-21-19(15)13-23(12-17-7-6-10-22-11-17)14-24(21)20(25)18-8-4-3-5-9-18/h3-11H,12-14H2,1-2H3/p+1
InChIKeyOMIUJOLYAVVSEM-UHFFFAOYSA-O
XLogP2.96
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
The IUPAC name of [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone (CID 4106819) is [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
The canonical SMILES for [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone is Cc1sc2c(c1C)C[NH+](Cc1cccnc1)CN2C(=O)c1ccccc1.
What is the InChIKey of [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
The InChIKey is OMIUJOLYAVVSEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3OS/c1-15-16(2)26-21-19(15)13-23(12-17-7-6-10-22-11-17)14-24(21)20(25)18-8-4-3-5-9-18/h3-11H,12-14H2,1-2H3/p+1.
What are the key properties of [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone has a molecular weight of 364.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 4106819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).