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

C24H24N4OS — CID 135630933

IUPAC7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)c1
InChIInChI=1S/C24H24N4OS/c1-16-5-3-7-18(13-16)20-15-30-22-21(20)25-24(26-23(22)29)28-11-9-27(10-12-28)19-8-4-6-17(2)14-19/h3-8,13-15H,9-12H2,1-2H3,(H,25,26,29)
InChIKeyIICHGYXYLHGQBK-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.60
Rot. Bonds3

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

7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135630933) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135630933
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)c1
InChIInChI=1S/C24H24N4OS/c1-16-5-3-7-18(13-16)20-15-30-22-21(20)25-24(26-23(22)29)28-11-9-27(10-12-28)19-8-4-6-17(2)14-19/h3-8,13-15H,9-12H2,1-2H3,(H,25,26,29)
InChIKeyIICHGYXYLHGQBK-UHFFFAOYSA-N
XLogP4.60
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135630933) is 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)CC4)nc23)c1.
What is the InChIKey of 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IICHGYXYLHGQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-16-5-3-7-18(13-16)20-15-30-22-21(20)25-24(26-23(22)29)28-11-9-27(10-12-28)19-8-4-6-17(2)14-19/h3-8,13-15H,9-12H2,1-2H3,(H,25,26,29).
What are the key properties of 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135630933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).