3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal

C20H20N4O3S — CID 142506495

IUPAC3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal
SMILESO=CCCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C20H20N4O3S/c25-11-3-4-13-6-9-24(10-7-13)20(27)14-12-28-17-16(14)22-18(23-19(17)26)15-5-1-2-8-21-15/h1-2,5,8,11-13H,3-4,6-7,9-10H2,(H,22,23,26)
InChIKeyCMXSYZSAFBOAFQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.88
Rot. Bonds5

About 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal

3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal (PubChem CID 142506495) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal.

Molecular Properties

Compound Name3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal
PubChem CID142506495
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal
SMILESO=CCCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C20H20N4O3S/c25-11-3-4-13-6-9-24(10-7-13)20(27)14-12-28-17-16(14)22-18(23-19(17)26)15-5-1-2-8-21-15/h1-2,5,8,11-13H,3-4,6-7,9-10H2,(H,22,23,26)
InChIKeyCMXSYZSAFBOAFQ-UHFFFAOYSA-N
XLogP2.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal?
The IUPAC name of 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal (CID 142506495) is 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal.
What is the SMILES notation for 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal?
The canonical SMILES for 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal is O=CCCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.
What is the InChIKey of 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal?
The InChIKey is CMXSYZSAFBOAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-11-3-4-13-6-9-24(10-7-13)20(27)14-12-28-17-16(14)22-18(23-19(17)26)15-5-1-2-8-21-15/h1-2,5,8,11-13H,3-4,6-7,9-10H2,(H,22,23,26).
What are the key properties of 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal?
3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal has a molecular weight of 396.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal is sourced from PubChem (CID 142506495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).