2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C17H16BrN3O2S2 — CID 42919097

IUPAC2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(SCc1cc(=O)n2cc(Br)ccc2n1)C(=O)NCc1cccs1
InChIInChI=1S/C17H16BrN3O2S2/c1-11(17(23)19-8-14-3-2-6-24-14)25-10-13-7-16(22)21-9-12(18)4-5-15(21)20-13/h2-7,9,11H,8,10H2,1H3,(H,19,23)
InChIKeySZDIIFCMSLQYIH-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.46
Rot. Bonds6

About 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 42919097) has the molecular formula C17H16BrN3O2S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID42919097
Molecular FormulaC17H16BrN3O2S2
Molecular Weight438.37 g/mol
Exact Mass436.99
IUPAC Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(SCc1cc(=O)n2cc(Br)ccc2n1)C(=O)NCc1cccs1
InChIInChI=1S/C17H16BrN3O2S2/c1-11(17(23)19-8-14-3-2-6-24-14)25-10-13-7-16(22)21-9-12(18)4-5-15(21)20-13/h2-7,9,11H,8,10H2,1H3,(H,19,23)
InChIKeySZDIIFCMSLQYIH-UHFFFAOYSA-N
XLogP3.46
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 51659089
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 61141513
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
CID 43631418
2-quinolin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 17438384
3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
CID 60988188
(2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 135897466
7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16507504
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 78719902
7-bromo-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 9454268
1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 47028535
(2S)-2-(2,4-dimethylphenyl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 8734748

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 42919097) is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is CC(SCc1cc(=O)n2cc(Br)ccc2n1)C(=O)NCc1cccs1.
What is the InChIKey of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is SZDIIFCMSLQYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S2/c1-11(17(23)19-8-14-3-2-6-24-14)25-10-13-7-16(22)21-9-12(18)4-5-15(21)20-13/h2-7,9,11H,8,10H2,1H3,(H,19,23).
What are the key properties of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 438.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 42919097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).