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

C23H21N5O3S — CID 137429440

IUPAC7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)c1
InChIInChI=1S/C23H21N5O3S/c1-31-15-6-4-5-14(11-15)18-12-28(10-9-25-18)23(30)16-13-32-20-19(16)26-21(27-22(20)29)17-7-2-3-8-24-17/h2-8,11,13,18,25H,9-10,12H2,1H3,(H,26,27,29)
InChIKeyAADICWYVWQNJIC-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.84
Rot. Bonds4

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

7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429440) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429440
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)c1
InChIInChI=1S/C23H21N5O3S/c1-31-15-6-4-5-14(11-15)18-12-28(10-9-25-18)23(30)16-13-32-20-19(16)26-21(27-22(20)29)17-7-2-3-8-24-17/h2-8,11,13,18,25H,9-10,12H2,1H3,(H,26,27,29)
InChIKeyAADICWYVWQNJIC-UHFFFAOYSA-N
XLogP2.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429440) is 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is COc1cccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)c1.
What is the InChIKey of 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AADICWYVWQNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-31-15-6-4-5-14(11-15)18-12-28(10-9-25-18)23(30)16-13-32-20-19(16)26-21(27-22(20)29)17-7-2-3-8-24-17/h2-8,11,13,18,25H,9-10,12H2,1H3,(H,26,27,29).
What are the key properties of 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 447.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).