7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C23H21N5O2S — CID 137429343

IUPAC7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1C1CN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CCN1
InChIInChI=1S/C23H21N5O2S/c1-14-6-2-3-7-15(14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-8-4-5-9-24-17/h2-9,13,18,25H,10-12H2,1H3,(H,26,27,29)
InChIKeyIKKZAIRVVKTUMB-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.14
Rot. Bonds3

About 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429343) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429343
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1C1CN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CCN1
InChIInChI=1S/C23H21N5O2S/c1-14-6-2-3-7-15(14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-8-4-5-9-24-17/h2-9,13,18,25H,10-12H2,1H3,(H,26,27,29)
InChIKeyIKKZAIRVVKTUMB-UHFFFAOYSA-N
XLogP3.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429343) is 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1C1CN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CCN1.
What is the InChIKey of 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IKKZAIRVVKTUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-6-2-3-7-15(14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-8-4-5-9-24-17/h2-9,13,18,25H,10-12H2,1H3,(H,26,27,29).
What are the key properties of 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).