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

C24H23N5O2S — CID 137429629

IUPAC7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C24H23N5O2S/c1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19/h2-10,15-16H,11-14H2,1H3,(H,26,27,30)
InChIKeyATKXAKLLWLBAGO-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.57
Rot. Bonds4

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

7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429629) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429629
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C24H23N5O2S/c1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19/h2-10,15-16H,11-14H2,1H3,(H,26,27,30)
InChIKeyATKXAKLLWLBAGO-UHFFFAOYSA-N
XLogP3.57
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429629) is 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is CC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.
What is the InChIKey of 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ATKXAKLLWLBAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19/h2-10,15-16H,11-14H2,1H3,(H,26,27,30).
What are the key properties of 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 445.55 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).