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

C19H18N4O3S — CID 137429876

IUPAC2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde
SMILESO=CCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C19H18N4O3S/c24-10-6-12-4-8-23(9-5-12)19(26)13-11-27-16-15(13)21-17(22-18(16)25)14-3-1-2-7-20-14/h1-3,7,10-12H,4-6,8-9H2,(H,21,22,25)
InChIKeyUKJBJKAVNGUHTB-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.49
Rot. Bonds4

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

2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde (PubChem CID 137429876) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde
PubChem CID137429876
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde
SMILESO=CCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C19H18N4O3S/c24-10-6-12-4-8-23(9-5-12)19(26)13-11-27-16-15(13)21-17(22-18(16)25)14-3-1-2-7-20-14/h1-3,7,10-12H,4-6,8-9H2,(H,21,22,25)
InChIKeyUKJBJKAVNGUHTB-UHFFFAOYSA-N
XLogP2.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal
CID 142506495
7-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429778
7-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429613
7-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 159869922
7-[3-(3-chlorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429799
7-[2-(2-fluorophenyl)morpholine-4-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429579
7-[4-(2-fluoro-4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 159908992
7-[2-(3-chlorophenyl)morpholine-4-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429791
7-[4-(2-methoxy-4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 162000609
7-[2-(2-methoxyphenyl)morpholine-4-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429427
7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 170419416
tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)
CID 157288541

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde (CID 137429876) is 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde is O=CCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.
What is the InChIKey of 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde?
The InChIKey is UKJBJKAVNGUHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-10-6-12-4-8-23(9-5-12)19(26)13-11-27-16-15(13)21-17(22-18(16)25)14-3-1-2-7-20-14/h1-3,7,10-12H,4-6,8-9H2,(H,21,22,25).
What are the key properties of 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde?
2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde has a molecular weight of 382.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 137429876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).