2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde

C23H19N5O4S — CID 137429895

IUPAC2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1cc(N2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)ccc1O
InChIInChI=1S/C23H19N5O4S/c29-12-14-11-15(4-5-18(14)30)27-7-9-28(10-8-27)23(32)16-13-33-20-19(16)25-21(26-22(20)31)17-3-1-2-6-24-17/h1-6,11-13,30H,7-10H2,(H,25,26,31)
InChIKeyJZCJGMNGEBKWTP-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.53
Rot. Bonds4

About 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde

2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde (PubChem CID 137429895) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde
PubChem CID137429895
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1cc(N2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)ccc1O
InChIInChI=1S/C23H19N5O4S/c29-12-14-11-15(4-5-18(14)30)27-7-9-28(10-8-27)23(32)16-13-33-20-19(16)25-21(26-22(20)31)17-3-1-2-6-24-17/h1-6,11-13,30H,7-10H2,(H,25,26,31)
InChIKeyJZCJGMNGEBKWTP-UHFFFAOYSA-N
XLogP2.53
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde (CID 137429895) is 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde is O=Cc1cc(N2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde?
The InChIKey is JZCJGMNGEBKWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c29-12-14-11-15(4-5-18(14)30)27-7-9-28(10-8-27)23(32)16-13-33-20-19(16)25-21(26-22(20)31)17-3-1-2-6-24-17/h1-6,11-13,30H,7-10H2,(H,25,26,31).
What are the key properties of 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde?
2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde has a molecular weight of 461.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 137429895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).